/****************************************************************************
 * Copyright 2018 EPAM Systems
 *
 * Licensed under the Apache License, Version 2.0 (the "License");
 * you may not use this file except in compliance with the License.
 * You may obtain a copy of the License at
 *
 *    http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 ***************************************************************************/
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e===r},e.exports.deepMerge=s,r.objectGetPath=function(t,e){for(var r,n=e.split("/").slice(1);"string"==typeof(r=n.shift());){var o=decodeURIComponent(r.replace(/~0/,"~").replace(/~1/g,"/"));if(!(o in t))return;t=t[o]}return t},r.encodePath=function(t){return t.map(u).join("")}},{url:514}],199:[function(t,e,r){"use strict";var n=e.exports.Validator=t("./validator");e.exports.ValidatorResult=t("./helpers").ValidatorResult,e.exports.ValidationError=t("./helpers").ValidationError,e.exports.SchemaError=t("./helpers").SchemaError,e.exports.validate=function(t,e,r){return(new n).validate(t,e,r)}},{"./helpers":198,"./validator":200}],200:[function(t,e,r){"use strict";function n(t){var e="string"==typeof t?t:t.$ref;return"string"==typeof e&&e}var o=t("url"),i=t("./attribute"),a=t("./helpers"),s=a.ValidatorResult,u=a.SchemaError,l=a.SchemaContext,c=function t(){this.customFormats=Object.create(t.prototype.customFormats),this.schemas={},this.unresolvedRefs=[],this.types=Object.create(f),this.attributes=Object.create(i.validators)};c.prototype.customFormats={},c.prototype.schemas=null,c.prototype.types=null,c.prototype.attributes=null,c.prototype.unresolvedRefs=null,c.prototype.addSchema=function(t,e){if(!t)return null;var r=e||t.id;return this.addSubSchema(r,t),r&&(this.schemas[r]=t),this.schemas[r]},c.prototype.addSubSchema=function(t,e){if(e&&"object"==typeof e){if(e.$ref){var r=o.resolve(t,e.$ref);return void(void 0===this.schemas[r]&&(this.schemas[r]=null,this.unresolvedRefs.push(r)))}var n=e.id&&o.resolve(t,e.id),i=n||t;if(n){if(this.schemas[n]){if(!a.deepCompareStrict(this.schemas[n],e))throw new Error("Schema <"+e+"> already exists with different definition");return this.schemas[n]}this.schemas[n]=e;var s=n.replace(/^([^#]*)#$/,"$1");this.schemas[s]=e}return this.addSubSchemaArray(i,e.items instanceof Array?e.items:[e.items]),this.addSubSchemaArray(i,e.extends instanceof Array?e.extends:[e.extends]),this.addSubSchema(i,e.additionalItems),this.addSubSchemaObject(i,e.properties),this.addSubSchema(i,e.additionalProperties),this.addSubSchemaObject(i,e.definitions),this.addSubSchemaObject(i,e.patternProperties),this.addSubSchemaObject(i,e.dependencies),this.addSubSchemaArray(i,e.disallow),this.addSubSchemaArray(i,e.allOf),this.addSubSchemaArray(i,e.anyOf),this.addSubSchemaArray(i,e.oneOf),this.addSubSchema(i,e.not),this.schemas[n]}},c.prototype.addSubSchemaArray=function(t,e){if(e instanceof Array)for(var r=0;r<e.length;r++)this.addSubSchema(t,e[r])},c.prototype.addSubSchemaObject=function(t,e){if(e&&"object"==typeof e)for(var r in e)this.addSubSchema(t,e[r])},c.prototype.setSchemas=function(t){this.schemas=t},c.prototype.getSchema=function(t){return this.schemas[t]},c.prototype.validate=function(t,e,r,n){r||(r={});var i=r.propertyName||"instance",a=o.resolve(r.base||"/",e.id||"");if(n||(n=new l(e,r,i,a,Object.create(this.schemas)),n.schemas[a]||(n.schemas[a]=e)),e){var s=this.validateSchema(t,e,r,n);if(!s)throw new Error("Result undefined");return s}throw new u("no schema specified",e)},c.prototype.validateSchema=function(t,e,r,o){var c=new s(t,e,r,o);if(!e)throw new Error("schema is undefined");if(e.extends)if(e.extends instanceof Array){var f={schema:e,ctx:o};e.extends.forEach(this.schemaTraverser.bind(this,f)),e=f.schema,f.schema=null,f.ctx=null,f=null}else e=a.deepMerge(e,this.superResolve(e.extends,o));var d;if(d=n(e)){var p=this.resolve(e,d,o),h=new l(p.subschema,r,o.propertyPath,p.switchSchema,o.schemas);return this.validateSchema(t,p.subschema,r,h)}var m=r&&r.skipAttributes||[];for(var g in e)if(!i.ignoreProperties[g]&&m.indexOf(g)<0){var v=null,y=this.attributes[g];if(y)v=y.call(this,t,e,r,o);else if(!1===r.allowUnknownAttributes)throw new u("Unsupported attribute: 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0===t.stereoCare&&(t.stereoCare=0),r.writePaddedNumber(t.stereoCare,3),r.writePaddedNumber(t.explicitValence<0?0:0==t.explicitValence?15:t.explicitValence,3),r.writePaddedNumber(0,3),r.writePaddedNumber(0,3),r.writePaddedNumber(0,3),void 0===t.aam&&(t.aam=0),r.writePaddedNumber(t.aam,3),void 0===t.invRet&&(t.invRet=0),r.writePaddedNumber(t.invRet,3),void 0===t.exactChangeFlag&&(t.exactChangeFlag=0),r.writePaddedNumber(t.exactChangeFlag,3),r.writeCR(),r.mapping[e]=n,n++},this),this.bondMapping={},n=1,this.molecule.bonds.forEach(function(t,e){r.bondMapping[e]=n++,r.writePaddedNumber(r.mapping[t.begin],3),r.writePaddedNumber(r.mapping[t.end],3),r.writePaddedNumber(t.type,3),void 0===t.stereo&&(t.stereo=0),r.writePaddedNumber(t.stereo,3),r.writePadded(t.xxx,3),void 0===t.topology&&(t.topology=0),r.writePaddedNumber(t.topology,3),void 0===t.reactingCenterStatus&&(t.reactingCenterStatus=0),r.writePaddedNumber(t.reactingCenterStatus,3),r.writeCR()});i.length>0;)this.write("A  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 SUB",v),e.call(this,"M  UNS",g),o.length>0)for(y=0;y<o.length;++y){var b=o[y],_=this.molecule.atoms.get(b).atomList;this.write("M  ALS"),this.writePaddedNumber(b+1,4),this.writePaddedNumber(_.ids.length,3),this.writeWhiteSpace(),this.write(_.notList?"T":"F")
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SCN"),this.writePaddedNumber(1,3),this.write(C.toUpperCase()),this.writeCR()}"SRU"==P.type&&(this.write("M  SMT "),this.writePaddedNumber(E,3),this.writeWhiteSpace(),this.write(P.data.subscript||"n"),this.writeCR()),this.writeCR(u.default.saveToMolfile[P.type](P,this.molecule,S,this.mapping,this.bondMapping))}this.writeCR("M  END")},r.default=o},{"./../element":520,"./common":522,"./utils":526}],525:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t,e){for(var r=new C.default,n=R.default.partitionLineFixed(t,3,!0),o=R.default.parseDecimalInt(n[0]),i=0;i<o;++i){var a=R.default.parseDecimalInt(n[2*i+1])-1,s=e?n[2*i+2].trim():R.default.parseDecimalInt(n[2*i+2]);r.set(a,s)}return r}function i(t,e){for(var r=[],n=R.default.partitionLineFixed(t,3,!0),o=R.default.parseDecimalInt(n[0]),i=0;i<o;++i)r.push([R.default.parseDecimalInt(n[2*i+1])-1,e?n[2*i+2].trim():R.default.parseDecimalInt(n[2*i+2])]);return r}function a(t,e,r){t.data.mul=t.data.subscript-0;var n={};t.atoms=k.SGroup.filterAtoms(t.atoms,r),t.patoms=k.SGroup.filterAtoms(t.patoms,r);for(var o=1;o<t.data.mul;++o)for(var i=0;i<t.patoms.length;++i){var a=t.atoms[o*t.patoms.length+i];if(!(a<0)){if(t.patoms[i]<0)throw new Error("parent atom missing");n[a]=t.patoms[i]}}t.patoms=k.SGroup.removeNegative(t.patoms);var s=A(t.patoms),u=[];e.bonds.forEach(function(t,e){var r=t.begin in n,o=t.end in n;r&&o||r&&t.end in s||o&&t.begin in s?u.push(e):r?t.begin=n[t.begin]:o&&(t.end=n[t.end])},t);for(var l=0;l<u.length;++l)e.bonds.delete(u[l]);for(var c in n)e.atoms.delete(+c),r[c]=-1;t.atoms=t.patoms,t.patoms=null}function s(t){t.data.connectivity=(t.data.connectivity||"EU").trim().toLowerCase()}function u(t){t.data.name=(t.data.subscript||"").trim(),t.data.subscript=""}function l(t,e,r){}function c(t,e){t.data.absolute||(t.pp=t.pp.add(k.SGroup.getMassCentre(e,t.atoms)))}function f(t,e,r){var n={MUL:a,SRU:s,SUP:u,DAT:c,GEN:l};e.id=t.sgroups.add(e),n[e.type](e,t,r);for(var o=0;o<e.atoms.length;++o)t.atoms.has(e.atoms[o])&&t.atoms.get(e.atoms[o]).sgs.add(e.id);return"DAT"===e.type?t.sGroupForest.insert(e.id,-1,[]):t.sGroupForest.insert(e.id),e.id}function d(t,e){var r=o(e,!0),n=!0,i=!1,a=void 0;try{for(var s,u=r[Symbol.iterator]();!(n=(s=u.next()).done);n=!0){var l=s.value,c=E(l,2),f=c[0],d=c[1];if(!(d in k.SGroup.TYPES))throw new Error("Unsupported S-group type");var p=new k.SGroup(d);p.number=f,t[f]=p}}catch(t){i=!0,a=t}finally{try{!n&&u.return&&u.return()}finally{if(i)throw a}}}function p(t,e,r,n,i){var a=o(r,!n),s=!0,u=!1,l=void 0;try{for(var c,f=a.keys()[Symbol.iterator]();!(s=(c=f.next()).done);s=!0){var d=c.value;(i?t[d]:t[d].data)[e]=a.get(d)}}catch(t){u=!0,l=t}finally{try{!s&&f.return&&f.return()}finally{if(u)throw l}}}function h(t,e,r,n){var o=R.default.parseDecimalInt(r.slice(1,4))-1,i=R.default.parseDecimalInt(r.slice(4,8)),a=S(R.default.partitionLineFixed(r.slice(8),3,!0));if(a.length!==i)throw new Error("File format invalid");n&&(a=a.map(function(t){return t+n})),t[o][e]=t[o][e].concat(a)}function m(t,e){t.data.fieldName=e}function g(t,e){t.data.query=e}function v(t,e){t.data.queryOp=e}function y(t,e){var r=R.default.partitionLine(e,[4,31,2,20,2,3],!1),n=R.default.parseDecimalInt(r[0])-1,o=r[1].trim(),i=r[2].trim(),a=r[3].trim(),s=r[4].trim(),u=r[5].trim(),l=t[n];l.data.fieldType=i,l.data.fieldName=o,l.data.units=a,l.data.query=s,l.data.queryOp=u}function b(t,e){var r=R.default.partitionLine(e,[10,10,4,1,1,1,3,3,3,3,2,3,2],!1),n=parseFloat(r[0]),o=parseFloat(r[1]),i="A"==r[3].trim(),a="A"==r[4].trim(),s="U"==r[5].trim(),u=r[7].trim();u="ALL"==u?-1:R.default.parseDecimalInt(u);var l=r[10].trim(),c=R.default.parseDecimalInt(r[11].trim());t.pp=new P.default(n,-o),t.data.attached=i,t.data.absolute=a,t.data.showUnits=s,t.data.nCharsToDisplay=u,t.data.tagChar=l,t.data.daspPos=c}function _(t,e){b(t[R.default.parseDecimalInt(e.substr(0,4))-1],e.substr(5))}function x(t,e,r){t.data.fieldValue=(t.data.fieldValue||"")+e,r&&(t.data.fieldValue=O(t.data.fieldValue),t.data.fieldValue.startsWith('"')&&t.data.fieldValue.endsWith('"')&&(t.data.fieldValue=t.data.fieldValue.substr(1,t.data.fieldValue.length-2)))}function w(t,e,r){var n=R.default.parseDecimalInt(e.substr(0,5))-1,o=e.substr(5);x(t[n],o,r)}function S(t){for(var e=[],r=0;r<t.length;++r)e[r]=R.default.parseDecimalInt(t[r]);return e}function O(t){return t.replace(/\s+$/,"")}function A(t){for(var e={},r=0;r<t.length;++r)e[t[r]]=t[r];return e}Object.defineProperty(r,"__esModule",{value:!0});var E=function(){function t(t,e){var r=[],n=!0,o=!1,i=void 0;try{for(var 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n=t.toFixed(r||0).replace(",",".");if(n.length>e)throw new Error("number does not fit");return n.padStart(e)}function i(t){var e=parseInt(t,10);return isNaN(e)?0:e}function a(t,e,r){for(var n=[],o=0,i=0;o<e.length;++o)n.push(t.slice(i,i+e[o])),r&&i++,i+=e[o];return n}function s(t,e,r){for(var n=[],o=0;o<t.length;o+=e)n.push(t.slice(o,o+e)),r&&o++;return n}function u(t,e,r,n,o){function i(t,e,r,n,o){var i=new c.default(n-r.min.x,o?1-r.min.y:-(r.min.y+r.max.y)/2);return e.atoms.forEach(function(t){t.pp.add_(i)}),e.sgroups.forEach(function(t){t.pp&&t.pp.add_(i)}),r.min.add_(i),r.max.add_(i),e.mergeInto(t),r.max.x-r.min.x}var a,s=new d.default,u=[],l=[],p=[],g=[],v=[],y=[],b={cnt:0,totalLength:0};for(a=0;a<t.length;++a){var _=t[a],x=_.getBondLengthData();b.cnt+=x.cnt,b.totalLength+=x.totalLength}if(m){var w=1/(0==b.cnt?1:b.totalLength/b.cnt);for(a=0;a<t.length;++a)_=t[a],_.scale(w)}for(a=0;a<t.length;++a){_=t[a];var S=_.getCoordBoundingBoxObj();if(S){var O=a<e?h.REACTANT:a<e+r?h.PRODUCT:h.AGENT;O==h.REACTANT?(u.push(S),g.push(_)):O==h.AGENT?(l.push(S),v.push(_)):O==h.PRODUCT&&(p.push(S),y.push(_)),_.atoms.forEach(function(t){t.rxnFragmentType=O})}}if(o){var A=0;for(a=0;a<g.length;++a)A+=i(s,g[a],u[a],A,!1)+2;for(A+=2,a=0;a<v.length;++a)A+=i(s,v[a],l[a],A,!0)+2;for(A+=2,a=0;a<y.length;++a)A+=i(s,y[a],p[a],A,!1)+2}else{for(a=0;a<g.length;++a)g[a].mergeInto(s);for(a=0;a<v.length;++a)v[a].mergeInto(s);for(a=0;a<y.length;++a)y[a].mergeInto(s)}var E,j,P,T,C=null,k=null;for(a=0;a<u.length-1;++a)E=u[a],j=u[a+1],P=(E.max.x+j.min.x)/2,T=(E.max.y+E.min.y+j.max.y+j.min.y)/4,s.rxnPluses.add(new f.RxnPlus({pp:new c.default(P,T)}));for(a=0;a<u.length;++a)0==a?(C={},C.max=new c.default(u[a].max),C.min=new c.default(u[a].min)):(C.max=c.default.max(C.max,u[a].max),C.min=c.default.min(C.min,u[a].min));for(a=0;a<p.length-1;++a)E=p[a],j=p[a+1],P=(E.max.x+j.min.x)/2,T=(E.max.y+E.min.y+j.max.y+j.min.y)/4,s.rxnPluses.add(new f.RxnPlus({pp:new c.default(P,T)}));for(a=0;a<p.length;++a)0==a?(k={},k.max=new c.default(p[a].max),k.min=new c.default(p[a].min)):(k.max=c.default.max(k.max,p[a].max),k.min=c.default.min(k.min,p[a].min));if(E=C,j=k,E||j){var M=E?new c.default(E.max.x,(E.max.y+E.min.y)/2):null,R=j?new c.default(j.min.x,(j.max.y+j.min.y)/2):null;M||(M=new c.default(R.x-3,R.y)),R||(R=new c.default(M.x+3,M.y)),s.rxnArrows.add(new f.RxnArrow({pp:c.default.lc2(M,.5,R,.5)}))}else s.rxnArrows.add(new f.RxnArrow({pp:new c.default(0,0)}));return s.isReaction=!0,s}Object.defineProperty(r,"__esModule",{value:!0});var l=t("../../util/vec2"),c=n(l),f=t("./../struct/index"),d=n(f),p={bondTypeMap:{1:f.Bond.PATTERN.TYPE.SINGLE,2:f.Bond.PATTERN.TYPE.DOUBLE,3:f.Bond.PATTERN.TYPE.TRIPLE,4:f.Bond.PATTERN.TYPE.AROMATIC,5:f.Bond.PATTERN.TYPE.SINGLE_OR_DOUBLE,6:f.Bond.PATTERN.TYPE.SINGLE_OR_AROMATIC,7:f.Bond.PATTERN.TYPE.DOUBLE_OR_AROMATIC,8:f.Bond.PATTERN.TYPE.ANY},bondStereoMap:{0:f.Bond.PATTERN.STEREO.NONE,1:f.Bond.PATTERN.STEREO.UP,4:f.Bond.PATTERN.STEREO.EITHER,6:f.Bond.PATTERN.STEREO.DOWN,3:f.Bond.PATTERN.STEREO.CIS_TRANS},v30bondStereoMap:{0:f.Bond.PATTERN.STEREO.NONE,1:f.Bond.PATTERN.STEREO.UP,2:f.Bond.PATTERN.STEREO.EITHER,3:f.Bond.PATTERN.STEREO.DOWN},bondTopologyMap:{0:f.Bond.PATTERN.TOPOLOGY.EITHER,1:f.Bond.PATTERN.TOPOLOGY.RING,2:f.Bond.PATTERN.TOPOLOGY.CHAIN},countsLinePartition:[3,3,3,3,3,3,3,3,3,3,3,6],atomLinePartition:[10,10,10,1,3,2,3,3,3,3,3,3,3,3,3,3,3],bondLinePartition:[3,3,3,3,3,3,3],atomListHeaderPartition:[3,1,1,4,1,1],atomListHeaderLength:11,atomListHeaderItemLength:4,chargeMap:[0,3,2,1,0,-1,-2,-3],valenceMap:[void 0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,0],implicitHydrogenMap:[void 0,0,1,2,3,4],v30atomPropMap:{CHG:"charge",RAD:"radical",MASS:"isotope",VAL:"explicitValence",HCOUNT:"hCount",INVRET:"invRet",SUBST:"substitutionCount",UNSAT:"unsaturatedAtom",RBCNT:"ringBondCount"},rxnItemsPartition:[3,3,3]},h={NONE:0,REACTANT:1,PRODUCT:2,AGENT:3},m=!0;r.default={fmtInfo:p,paddedNum:o,parseDecimalInt:i,partitionLine:a,partitionLineFixed:s,rxnMerge:u}},{"../../util/vec2":686,"./../struct/index":537}],527:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){var e=j.default.partitionLine(t,j.default.fmtInfo.atomLinePartition),r={pp:new v.default(parseFloat(e[0]),-parseFloat(e[1]),parseFloat(e[2])),label:e[4].trim(),explicitValence:j.default.fmtInfo.valenceMap[j.default.parseDecimalInt(e[10])],massDifference:j.default.parseDecimalInt(e[5]),charge:j.default.fmtInfo.chargeMap[j.default.parseDecimalInt(e[6])],hCount:j.default.parseDecimalInt(j.default.parseDecimalInt(e[8])),stereoCare:0!=j.default.parseDecimalInt(e[9]),aam:j.default.parseDecimalInt(e[14]),invRet:j.default.parseDecimalInt(e[15]),exactChangeFlag:0!=j.default.parseDecimalInt(e[16])};return new w.Atom(r)}function i(t){var e=j.default.partitionLine(t,j.default.fmtInfo.bondLinePartition),r={begin:j.default.parseDecimalInt(e[0])-1,end:j.default.parseDecimalInt(e[1])-1,type:j.default.fmtInfo.bondTypeMap[j.default.parseDecimalInt(e[2])],stereo:j.default.fmtInfo.bondStereoMap[j.default.parseDecimalInt(e[3])],xxx:e[4],topology:j.default.fmtInfo.bondTopologyMap[j.default.parseDecimalInt(e[5])],reactingCenterStatus:j.default.parseDecimalInt(e[6])};return new w.Bond(r)}function a(t){for(var e=j.default.partitionLine(t,j.default.fmtInfo.atomListHeaderPartition),r=j.default.parseDecimalInt(e[0])-1,n="T"==e[2].trim(),o=j.default.parseDecimalInt(e[4].trim()),i=t.slice(j.default.fmtInfo.atomListHeaderLength),a=[],s=j.default.fmtInfo.atomListHeaderItemLength,u=0;u<o;++u)a[u]=j.default.parseDecimalInt(i.slice(u*s,(u+1)*s-1));return{aid:r,atomList:new w.AtomList({notList:n,ids:a})}}function s(t,e,r,n,o,i){for(var a=new b.default;r<n;){var s=e[r];if("A"==s.charAt(0)){var u=e[++r],l=/'.+'/.test(u);l&&!a.get("pseudo")&&a.set("pseudo",new b.default),l||a.get("alias")||a.set("alias",new b.default),l&&(u=u.replace(/'/g,"")),a.get(l?"pseudo":"alias").set(j.default.parseDecimalInt(s.slice(3,6))-1,u)}else if("M"==s.charAt(0)){var c=s.slice(3,6),f=s.slice(6);if("END"==c)break;if("CHG"==c)a.get("charge")||a.set("charge",A.default.readKeyValuePairs(f));else if("RAD"==c)a.get("radical")||a.set("radical",A.default.readKeyValuePairs(f));else if("ISO"==c)a.get("isotope")||a.set("isotope",A.default.readKeyValuePairs(f));else if("RBC"==c)a.get("ringBondCount")||a.set("ringBondCount",A.default.readKeyValuePairs(f));else if("SUB"==c)a.get("substitutionCount")||a.set("substitutionCount",A.default.readKeyValuePairs(f));else if("UNS"==c)a.get("unsaturatedAtom")||a.set("unsaturatedAtom",A.default.readKeyValuePairs(f));else if("RGP"==c){a.get("rglabel")||a.set("rglabel",new b.default);for(var d=a.get("rglabel"),p=A.default.readKeyMultiValuePairs(f),h=0;h<p.length;h++){var g=p[h];d.set(g[0],(d.get(g[0])||0)|1<<g[1]-1)}}else if("LOG"==c){f=f.slice(4);var v=j.default.parseDecimalInt(f.slice(0,3).trim()),y=j.default.parseDecimalInt(f.slice(4,7).trim()),_=j.default.parseDecimalInt(f.slice(8,11).trim()),x=f.slice(12).trim(),w={};y>0&&(w.ifthen=y),w.resth=1==_,w.range=x,i[v]=w}else if("APO"==c)a.get("attpnt")||a.set("attpnt",A.default.readKeyValuePairs(f));else if("ALS"==c){var S=m(j.default.partitionLine(f,[1,3,3,1,1,1]),j.default.partitionLineFixed(f.slice(10),4,!1));a.get("atomList")||a.set("atomList",new b.default),a.get("label")||a.set("label",new b.default),S.forEach(function(t,e){a.get("label").set(e,"L#"),a.get("atomList").set(e,t)})}else if("STY"==c)A.default.initSGroup(o,f);else if("SST"==c)A.default.applySGroupProp(o,"subtype",f);else if("SLB"==c)A.default.applySGroupProp(o,"label",f,!0);else if("SPL"==c)A.default.applySGroupProp(o,"parent",f,!0,!0);else if("SCN"==c)A.default.applySGroupProp(o,"connectivity",f);else if("SAL"==c)A.default.applySGroupArrayProp(o,"atoms",f,-1);else if("SBL"==c)A.default.applySGroupArrayProp(o,"bonds",f,-1);else if("SPA"==c)A.default.applySGroupArrayProp(o,"patoms",f,-1);else if("SMT"==c){var O=j.default.parseDecimalInt(f.slice(0,4))-1;o[O].data.subscript=f.slice(4).trim()}else"SDT"==c?A.default.applyDataSGroupDesc(o,f):"SDD"==c?A.default.applyDataSGroupInfoLine(o,f):"SCD"==c?A.default.applyDataSGroupDataLine(o,f,!1):"SED"==c&&A.default.applyDataSGroupDataLine(o,f,!0)}++r}return a}function u(t,e,r){e.forEach(function(e,n){t.get(n)[r]=e})}function l(t,e){var r=new S.default,n=void 0,l=j.default.parseDecimalInt(e[0]),c=j.default.parseDecimalInt(e[1]),f=j.default.parseDecimalInt(e[2]);r.isChiral=!!r.isChiral||0!==j.default.parseDecimalInt(e[4]);var d=j.default.parseDecimalInt(e[5]),p=j.default.parseDecimalInt(e[10]),h=0,m=t.slice(h,h+l);h+=l;var g=t.slice(h,h+c);h+=c;var v=t.slice(h,h+f);h+=f+d;var y=m.map(o);for(n=0;n<y.length;++n)r.atoms.add(y[n]);var b=g.map(i);for(n=0;n<b.length;++n)r.bonds.add(b[n]);v.map(a).forEach(function(t){r.atoms.get(t.aid).atomList=t.atomList,r.atoms.get(t.aid).label="L#"});var _={},x={};s(r,t,h,Math.min(t.length,h+p),_,x).forEach(function(t,e){u(r.atoms,t,e)});var O={},E=void 0;for(E in _){var P=_[E];if("DAT"===P.type&&0===P.atoms.length){var T=_[E].parent;if(T>=0){var C=_[T-1];"GEN"===C.type&&(P.atoms=[].slice.call(C.atoms))}}}for(E in _)A.default.loadSGroup(r,_[E],O);var k=[];for(E in _)w.SGroup.filter(r,_[E],O),0!==_[E].atoms.length||_[E].allAtoms||k.push(+E);for(n=0;n<k.length;++n)r.sGroupForest.remove(k[n]),r.sgroups.delete(k[n]);for(var M in x){var R=parseInt(M,10);r.rgroups.set(R,new w.RGroup(x[R]))}return r}function c(t){if(t=t.slice(7),"$CTAB"!==t[0].trim())throw new Error("RGFile format invalid");for(var e=1;"$"!==t[e].charAt(0);)e++;if("$END CTAB"!==t[e].trim())throw new Error("RGFile format invalid");var r=t.slice(1,e);t=t.slice(e+1);for(var n={};;){if(0===t.length)throw new Error("Unexpected end of file");var o=t[0].trim();if("$END MOL"===o){t=t.slice(1);break}if("$RGP"!==o)throw new Error("RGFile format invalid");var i=parseInt(t[1].trim(),10);for(n[i]=[],t=t.slice(2);;){if(0===t.length)throw new Error("Unexpected end of file");if("$END RGP"===(o=t[0].trim())){t=t.slice(1);break}if("$CTAB"!==o)throw new Error("RGFile format invalid");for(e=1;"$"!==t[e].charAt(0);)e++;if("$END CTAB"!==t[e].trim())throw new Error("RGFile format invalid");n[i].push(t.slice(1,e)),t=t.slice(e+1)}}var a=d(r),s={};if(P)for(var u in n){var l=parseInt(u,10);s[l]=[];for(var c=0;c<n[l].length;++c)s[l].push(d(n[l][c]))}return p(a,s)}function f(t,e){t=t.slice(4);var r=j.default.partitionLine(t[0],j.default.fmtInfo.rxnItemsPartition),n=r[0]-0,o=r[1]-0,i=r[2]-0;t=t.slice(1);for(var a=[];t.length>0&&"$MOL"==t[0].substr(0,4);){t=t.slice(1);for(var s=0;s<t.length&&"$MOL"!=t[s].substr(0,4);)s++;var u,l=t.slice(0,s);0==l[0].search("\\$MDL")?u=c(l):(u=d(l.slice(3)),u.name=l[0].trim()),a.push(u),t=t.slice(s)}return j.default.rxnMerge(a,n,o,i,e)}function d(t){var e=j.default.partitionLine(t[0],j.default.fmtInfo.countsLinePartition);return t=t.slice(1),l(t,e)}function p(t,e){var r=new S.default;return t.mergeInto(r,null,null,!1,!0),Object.keys(e).forEach(function(t){for(var n=parseInt(t,10),o=0;o<e[n].length;++o)!function(t){var o=e[n][t];o.rgroups.set(n,new w.RGroup);var i={},a=o.frags.add(i);o.rgroups.get(n).frags.add(a),o.atoms.forEach(function(t){t.fragment=a}),o.mergeInto(r)}(o)}),r}function h(t){for(var e=[],r=0;r<t.length;++r)e.push(x.default.map[t[r].trim()]);return e}function m(t,e){var r=j.default.parseDecimalInt(t[1])-1,n=j.default.parseDecimalInt(t[2]),o="T"==t[4].trim(),i=h(e.slice(0,n)),a=new b.default;return a.set(r,new w.AtomList({notList:o,ids:i})),a}Object.defineProperty(r,"__esModule",{value:!0});var g=t("../../util/vec2"),v=n(g),y=t("../../util/pool"),b=n(y),_=t("./../element"),x=n(_),w=t("./../struct/index"),S=n(w),O=t("./parseSGroup"),A=n(O),E=t("./utils"),j=n(E),P=!0;r.default={parseCTabV2000:l,parseRg2000:c,parseRxn2000:f}},{"../../util/pool":684,"../../util/vec2":686,"./../element":520,"./../struct/index":537,"./parseSGroup":525,"./utils":526}],528:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){var e,r,n,o,i;e=f(t);var a={pp:new b.default(parseFloat(e[2]),-parseFloat(e[3]),parseFloat(e[4])),aam:e[5].trim()},s=e[1].trim();if('"'==s.charAt(0)&&'"'==s.charAt(s.length-1)&&(s=s.substr(1,s.length-2)),"]"==s.charAt(s.length-1)){s=s.substr(0,s.length-1);var u={};if(u.notList=!1,"NOT ["==s.substr(0,5))u.notList=!0,s=s.substr(5);else{if("["!=s.charAt(0))throw new Error("Error: atom list expected, found '"+s+"'");s=s.substr(1)}u.ids=v(s.split(",")),a.atomList=new w.AtomList(u),a.label="L#"}else 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r=new S.default,n=0;if("M  V30 BEGIN CTAB"!=t[n++].trim())throw Error("CTAB V3000 invalid");if("M  V30 COUNTS"!=t[n].slice(0,13))throw Error("CTAB V3000 invalid");var u=t[n].slice(14).split(" ");if(r.isChiral=1==j.default.parseDecimalInt(u[4]),n++,"M  V30 BEGIN ATOM"==t[n].trim()){n++;for(var c;n<t.length&&"END ATOM"!=(c=g(t[n++]).trim());){for(;"-"==c.charAt(c.length-1);)c=(c.substring(0,c.length-1)+g(t[n++])).trim();r.atoms.add(o(c))}if("M  V30 BEGIN BOND"==t[n].trim())for(n++;n<t.length&&"END BOND"!=(c=g(t[n++]).trim());){for(;"-"==c.charAt(c.length-1);)c=(c.substring(0,c.length-1)+g(t[n++])).trim();r.bonds.add(i(c))}for(var f={},d={};"M  V30 END CTAB"!=t[n].trim();)if("M  V30 BEGIN COLLECTION"==t[n].trim())n=a(r,t,n);else{if("M  V30 BEGIN SGROUP"!=t[n].trim())throw Error("CTAB V3000 invalid");n=s(r,t,f,d,n)}}if("M  V30 END CTAB"!=t[n++].trim())throw Error("CTAB V3000 invalid");return e||l(r,t.slice(n)),r}function l(t,e){for(var r={},n={},o=0;o<e.length&&0==e[o].search("M  V30 BEGIN 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S-group properies invalid!");return t.length>0&&e.push(t.trim()),e}function m(t,e){if(!t)return null;var r=[];t=t.trim(),t=t.substr(1,t.length-2);var n=t.split(" ");e=e||0;for(var o=1;o<n.length;++o){var i=parseInt(n[o]);isNaN(i)||r.push(i+e)}return r}function g(t){if("M  V30 "!=t.slice(0,7))throw new Error("Prefix invalid");return t.slice(7)}function v(t){for(var e=[],r=0;r<t.length;++r)e.push(x.default.map[t[r].trim()]);return e}Object.defineProperty(r,"__esModule",{value:!0});var y=t("../../util/vec2"),b=n(y),_=t("./../element"),x=n(_),w=t("./../struct/index"),S=n(w),O=t("./parseSGroup"),A=n(O),E=t("./utils"),j=n(E);r.default={parseCTabV3000:u,readRGroups3000:l,parseRxn3000:c}},{"../../util/vec2":686,"./../element":520,"./../struct/index":537,"./parseSGroup":525,"./utils":526}],529:[function(t,e,r){"use strict";function n(t,e){for(var r,n,o=/^[^]+?\$\$\$\$$/gm,i=[];null!==(r=o.exec(t));){n=r[0].replace(/\r/g,""),n=n.trim();var s=n.indexOf("M  END");if(-1!==s){var u={},l=n.substr(s+7).trim().split(/^$\n?/m);u.struct=a.default.parse(n.substring(0,s+6),e),u.props=l.reduce(function(t,e){var r=e.match(/^> [ \d]*<(\S+)>/);if(r){var n=r[1],o=e.split("\n")[1].trim();t[n]=isFinite(o)?+o:o}return t},{}),i.push(u)}}return i}function o(t,e){return t.reduce(function(t,r){return t+=a.default.stringify(r.struct,e),Object.keys(r.props).forEach(function(e){t+="> <"+e+">\n",t+=r.props[e]+"\n\n"}),t+"$$$$"},"")}Object.defineProperty(r,"__esModule",{value:!0});var i=t("./molfile"),a=function(t){return t&&t.__esModule?t:{default:t}}(i);r.default={stringify:o,parse:n}},{"./molfile":523}],530:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t,e,r){this.molecule=t,this.bonds=new s.default,this.getNeighbors=e,this.context=r}function i(t,e,r){var n=t[e];t[e]=t[r],t[r]=n}Object.defineProperty(r,"__esModule",{value:!0});var a=t("../../util/pool"),s=n(a),u=t("../../util/vec2"),l=n(u),c=t("../struct");o.PARITY={NONE:0,CIS:1,TRANS:2},o.prototype.each=function(t){this.bonds.forEach(t)},o.prototype.getParity=function(t){return this.bonds.get(t).parity},o.prototype.getSubstituents=function(t){return this.bonds.get(t).substituents},o.prototype.sameside=function(t,e,r,n){var o=l.default.diff(t,e),i=new l.default(-o.y,o.x);if(!i.normalize())return 0;var a=l.default.diff(r,t),s=l.default.diff(n,e);if(!a.normalize())return 0;if(!s.normalize())return 0;var u=l.default.dot(a,i),c=l.default.dot(s,i);return Math.abs(u)<.001||Math.abs(c)<.001?0:u*c>0?1:-1},o.prototype.samesides=function(t,e,r,n){return this.sameside(this.molecule.atoms.get(t).pp,this.molecule.atoms.get(e).pp,this.molecule.atoms.get(r).pp,this.molecule.atoms.get(n).pp)},o.prototype.sortSubstituents=function(t){var e=this.molecule.atoms.get(t[0]).pureHydrogen(),r=t[1]<0||this.molecule.atoms.get(t[1]).pureHydrogen(),n=this.molecule.atoms.get(t[2]).pureHydrogen(),o=t[3]<0||this.molecule.atoms.get(t[3]).pureHydrogen();return(!e||!r)&&((!n||!o)&&(r?t[1]=-1:e?(t[0]=t[1],t[1]=-1):t[0]>t[1]&&i(t,0,1),o?t[3]=-1:n?(t[2]=t[3],t[3]=-1):t[2]>t[3]&&i(t,2,3),!0))},o.prototype.isGeomStereoBond=function(t,e){var r=this.molecule.bonds.get(t);if(r.type!=c.Bond.PATTERN.TYPE.DOUBLE)return!1;var n=this.molecule.atoms.get(r.begin).label,o=this.molecule.atoms.get(r.end).label;if("C"!=n&&"N"!=n&&"Si"!=n&&"Ge"!=n)return!1;if("C"!=o&&"N"!=o&&"Si"!=o&&"Ge"!=o)return!1;var i=this.getNeighbors.call(this.context,r.begin),a=this.getNeighbors.call(this.context,r.end);if(i.length<2||i.length>3||a.length<2||a.length>3)return!1;e[0]=-1,e[1]=-1,e[2]=-1,e[3]=-1;var s,u;for(s=0;s<i.length;s++)if(u=i[s],u.bid!=t){if(this.molecule.bonds.get(u.bid).type!=c.Bond.PATTERN.TYPE.SINGLE)return!1;-1==e[0]?e[0]=u.aid:e[1]=u.aid}for(s=0;s<a.length;s++)if(u=a[s],u.bid!=t){if(this.molecule.bonds.get(u.bid).type!=c.Bond.PATTERN.TYPE.SINGLE)return!1;-1==e[2]?e[2]=u.aid:e[3]=u.aid}return(-1==e[1]||-1==this.samesides(r.begin,r.end,e[0],e[1]))&&(-1==e[3]||-1==this.samesides(r.begin,r.end,e[2],e[3]))},o.prototype.build=function(t){var e=this;this.molecule.bonds.forEach(function(r,n){var i={parity:0,substituents:[]};if(e.bonds.set(n,i),(!Array.isArray(t)||!t[n])&&e.isGeomStereoBond(n,i.substituents)&&e.sortSubstituents(i.substituents)){var a=e.samesides(r.begin,r.end,i.substituents[0],i.substituents[2]);1===a?i.parity=o.PARITY.CIS:-1===a&&(i.parity=o.PARITY.TRANS)}})},r.default=o},{"../../util/pool":684,"../../util/vec2":686,"../struct":537}],531:[function(t,e,r){"use strict";function n(t,e,r,o){var i=this;this.molecule=t,this.atom_data=e,this.components=r,this.nComponentsInReactants=-1,this.nReactants=o,this.vertices=new Array(this.molecule.atoms.size),this.molecule.atoms.forEach(function(t,e){i.vertices[e]=new n.VertexDesc},this),this.edges=new Array(this.molecule.bonds.size),this.molecule.bonds.forEach(function(t,e){i.edges[e]=new n.EdgeDesc},this),this.v_seq=[]}Object.defineProperty(r,"__esModule",{value:!0}),n.VertexDesc=function(){this.dfs_state=0,this.parent_vertex=0,this.parent_edge=0,this.branches=0},n.EdgeDesc=function(){this.opening_cycles=0,this.closing_cycle=0},n.SeqElem=function(t,e,r){this.idx=t,this.parent_vertex=e,this.parent_edge=r},n.prototype.walk=function(){for(var t,e,r=this,o=[],i=0,a=0;;){if(o.length<1){for(var s=-1;i<this.components.length&&-1==s;)s=this.components[i].find(function(t){return 0===r.vertices[t].dfs_state&&(s=t,!0)}),null===s&&(s=-1,i++),i==this.nReactants&&(this.nComponentsInReactants=a);if(s<-1&&this.molecule.atoms.find(function(t){return 0===r.vertices[t].dfs_state&&(s=t,!0)}),-1==s)break;this.vertices[s].parent_vertex=-1,this.vertices[s].parent_edge=-1,o.push(s),a++}var u=o.pop(),l=this.vertices[u].parent_vertex,c=new n.SeqElem(u,l,this.vertices[u].parent_edge);this.v_seq.push(c),this.vertices[u].dfs_state=2;var f=this.atom_data[u];for(t=0;t<f.neighbours.length;t++){var d=f.neighbours[t].aid,p=f.neighbours[t].bid;if(d!=l)if(2==this.vertices[d].dfs_state){for(this.edges[p].closing_cycle=1,e=u;-1!=e&&this.vertices[e].parent_vertex!=d;)e=this.vertices[e].parent_vertex;if(-1==e)throw new Error("cycle unwind error");this.edges[this.vertices[e].parent_edge].opening_cycles++,this.vertices[u].branches++,c=new n.SeqElem(d,u,p),this.v_seq.push(c)}else{if(1==this.vertices[d].dfs_state){if(-1==(e=o.indexOf(d)))throw new Error("internal: removing vertex from stack");o.splice(e,1);var h=this.vertices[d].parent_vertex;h>=0&&this.vertices[h].branches--}this.vertices[u].branches++,this.vertices[d].parent_vertex=u,this.vertices[d].parent_edge=p,this.vertices[d].dfs_state=1,o.push(d)}}}},n.prototype.edgeClosingCycle=function(t){return 0!==this.edges[t].closing_cycle},n.prototype.numBranches=function(t){return this.vertices[t].branches},n.prototype.numOpeningCycles=function(t){return this.edges[t].opening_cycles},n.prototype.toString=function(){var t="";return this.v_seq.forEach(function(e){t+=e.idx+" -> "}),t+="*"},r.default=n},{}],532:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(){this.smiles="",this.writtenAtoms=[],
this.writtenComponents=0,this.ignore_errors=!1}Object.defineProperty(r,"__esModule",{value:!0});var i=t("../../util/pile"),a=n(i),s=t("../struct"),u=t("./cis_trans"),l=n(u),c=t("./dfs"),f=n(c),d=t("./stereocenters"),p=n(d);o._Atom=function(t){this.neighbours=[],this.aromatic=!1,this.lowercase=!1,this.chirality=0,this.branch_cnt=0,this.paren_written=!1,this.h_count=t,this.parent=-1},o.prototype.isBondInRing=function(t){return console.assert(this.inLoop,"Init this.inLoop prior to calling this method"),this.inLoop[t]},o.prototype.saveMolecule=function(t,e){var r,n,i,u=this;e||(this.ignore_errors=e),t=t.clone(),t.initHalfBonds(),t.initNeighbors(),t.sortNeighbors(),t.setImplicitHydrogen(),t.sgroups.forEach(function(e){if("MUL"===e.type)try{s.SGroup.prepareMulForSaving(e,t)}catch(t){throw Error("Bad s-group ("+t.message+")")}}),this.atoms=new Array(t.atoms.size),t.atoms.forEach(function(t,e){u.atoms[e]=new o._Atom(t.implicitH)});var l=["B","C","N","O","P","S","Se","As"];t.bonds.forEach(function(e,r){e.type===s.Bond.PATTERN.TYPE.AROMATIC&&(u.atoms[e.begin].aromatic=!0,-1!==l.indexOf(t.atoms.get(e.begin).label)&&(u.atoms[e.begin].lowercase=!0),u.atoms[e.end].aromatic=!0,-1!==l.indexOf(t.atoms.get(e.end).label)&&(u.atoms[e.end].lowercase=!0)),u.atoms[e.begin].neighbours.push({aid:e.end,bid:r}),u.atoms[e.end].neighbours.push({aid:e.begin,bid:r})}),this.inLoop=function(){t.prepareLoopStructure();var e=new a.default;t.loops.forEach(function(r){if(r.hbs.length<=6){var n=r.hbs.map(function(e){return t.halfBonds.get(e).bid});e=e.union(new a.default(n))}});var r={};return e.forEach(function(t){r[t]=1}),r}(),this.touchedCistransbonds=0,this.markCisTrans(t);var c=t.getComponents(),d=c.reactants.concat(c.products),h=new f.default(t,this.atoms,d,c.reactants.length);for(h.walk(),this.atoms.forEach(function(t){t.neighbours=[]}),r=0;r<h.v_seq.length;r++){var m=h.v_seq[r],g=m.idx,v=m.parent_edge,y=m.parent_vertex;if(v>=0){var b=this.atoms[g],_=h.numOpeningCycles(v);for(n=0;n<_;n++)this.atoms[y].neighbours.push({aid:-1,bid:-1});if(h.edgeClosingCycle(v)){for(i=0;i<b.neighbours.length;i++)if(-1===b.neighbours[i].aid){b.neighbours[i].aid=y,b.neighbours[i].bid=v;break}if(i===b.neighbours.length)throw new Error("internal: can not put closing bond to its place")}else b.neighbours.push({aid:y,bid:v}),b.parent=y;this.atoms[y].neighbours.push({aid:g,bid:v})}}try{var x=new p.default(t,function(t){return this.atoms[t].neighbours},this);x.buildFromBonds(this.ignore_errors),x.each(function(t,e){var r=-1;-1==t.pyramid[3]&&(r=3);var o=[],a=0,s=u.atoms[e];if(-1!=s.parent)for(i=0;i<4;i++)if(t.pyramid[i]==s.parent){o[a++]=i;break}for(-1!=r&&(o[a++]=r),n=0;n!=s.neighbours.length;n++)if(s.neighbours[n].aid!=s.parent)for(i=0;i<4;i++)if(s.neighbours[n].aid==t.pyramid[i]){if(a>=4)throw new Error("internal: pyramid overflow");o[a++]=i;break}if(4==a)a=o[0],o[0]=o[1],o[1]=o[2],o[2]=o[3],o[3]=a;else if(3!=a)throw new Error("cannot calculate chirality");p.default.isPyramidMappingRigid(o)?u.atoms[e].chirality=1:u.atoms[e].chirality=2})}catch(t){alert("Warning: "+t.message)}var w=[];w.push(0);var S=!0;for(r=0;r<h.v_seq.length;r++){m=h.v_seq[r],g=m.idx,v=m.parent_edge,y=m.parent_vertex;var O=!0;if(y>=0){for(h.numBranches(y)>1&&this.atoms[y].branch_cnt>0&&this.atoms[y].paren_written&&(this.smiles+=")"),_=h.numOpeningCycles(v),n=0;n<_;n++){for(i=1;i<w.length&&-1!=w[i];i++);i==w.length?w.push(y):w[i]=y,this.writeCycleNumber(i)}if(y>=0){var A=h.numBranches(y);if(A>1&&this.atoms[y].branch_cnt<A-1&&(h.edgeClosingCycle(v)?this.atoms[y].paren_written=!1:(this.smiles+="(",this.atoms[y].paren_written=!0)),++this.atoms[y].branch_cnt>A)throw new Error("unexpected branch")}var E=t.bonds.get(v),j=0;if(E.type==s.Bond.PATTERN.TYPE.SINGLE&&(j=this.calcBondDirection(t,v,y)),1==j&&g==E.end||2==j&&g==E.begin?this.smiles+="/":2==j&&g==E.end||1==j&&g==E.begin?this.smiles+="\\":E.type==s.Bond.PATTERN.TYPE.ANY?this.smiles+="~":E.type==s.Bond.PATTERN.TYPE.DOUBLE?this.smiles+="=":E.type==s.Bond.PATTERN.TYPE.TRIPLE?this.smiles+="#":E.type!=s.Bond.PATTERN.TYPE.AROMATIC||this.atoms[E.begin].lowercase&&this.atoms[E.end].lowercase&&this.isBondInRing(v)?E.type==s.Bond.PATTERN.TYPE.SINGLE&&this.atoms[E.begin].aromatic&&this.atoms[E.end].aromatic&&(this.smiles+="-"):this.smiles+=":",h.edgeClosingCycle(v)){for(n=1;n<w.length&&w[n]!=g;n++);if(n==w.length)throw new Error("cycle number not found");this.writeCycleNumber(n),w[n]=-1,O=!1}}else S||(this.smiles+=this.writtenComponents===h.nComponentsInReactants&&0!==h.nReactants?">>":"."),S=!1,this.writtenComponents++;O&&(this.writeAtom(t,g,this.atoms[g].aromatic,this.atoms[g].lowercase,this.atoms[g].chirality),this.writtenAtoms.push(m.idx))}return this.comma=!1,this.writeRadicals(t),this.comma&&(this.smiles+="|"),this.smiles},o.prototype.writeCycleNumber=function(t){if(t>0&&t<10)this.smiles+=t;else if(t>=10&&t<100)this.smiles+="%"+t;else{if(!(t>=100&&t<1e3))throw new Error("bad cycle number: "+t);this.smiles+="%%"+t}},o.prototype.writeAtom=function(t,e,r,n,o){var i=t.atoms.get(e),a=!1,s=-1,u=0;if("A"==i.label)return void(this.smiles+="*");if("R"==i.label||"R#"==i.label)return void(this.smiles+="[*]");u=i.aam,"C"!=i.label&&"P"!=i.label&&"N"!=i.label&&"S"!=i.label&&"O"!=i.label&&"Cl"!=i.label&&"F"!=i.label&&"Br"!=i.label&&"B"!=i.label&&"I"!=i.label&&(a=!0),(i.explicitValence>=0||0!=i.radical||o>0||r&&"C"!=i.label&&"O"!=i.label||r&&"C"==i.label&&this.atoms[e].neighbours.length<3&&0==this.atoms[e].h_count)&&(s=this.atoms[e].h_count);var l=i.label;if(i.atomList&&!i.atomList.notList?(l=i.atomList.label(),a=!1):i.isPseudo()||i.atomList&&i.atomList.notList?(l="*",a=!0):(o||0!=i.charge||i.isotope>0||s>=0||u>0)&&(a=!0),a&&(-1==s&&(s=this.atoms[e].h_count),this.smiles+="["),i.isotope>0&&(this.smiles+=i.isotope),this.smiles+=n?l.toLowerCase():l,o>0&&(this.smiles+=1==o?"@":"@@",i.implicitH>1))throw new Error(i.implicitH+" implicit H near stereocenter");"H"!=i.label&&(s>1||0==s&&!a?this.smiles+="H"+s:1==s&&(this.smiles+="H")),i.charge>1?this.smiles+="+"+i.charge:i.charge<-1?this.smiles+=i.charge:1==i.charge?this.smiles+="+":-1==i.charge&&(this.smiles+="-"),u>0&&(this.smiles+=":"+u),a&&(this.smiles+="]")},o.prototype.markCisTrans=function(t){var e=this;this.cis_trans=new l.default(t,function(t){return this.atoms[t].neighbours},this),this.cis_trans.build(),this.dbonds=new Array(t.bonds.size),t.bonds.forEach(function(t,r){e.dbonds[r]={ctbond_beg:-1,ctbond_end:-1,saved:0}}),this.cis_trans.each(function(r,n){var o=t.bonds.get(n);if(0!==r.parity&&!e.isBondInRing(n)){var i=e.atoms[o.begin].neighbours,a=e.atoms[o.end].neighbours,u=!0,l=!0;if(i.forEach(function(e){e.bid!==n&&t.bonds.get(e.bid).type===s.Bond.PATTERN.TYPE.SINGLE&&(u=!1)}),a.forEach(function(e){e.bid!==n&&t.bonds.get(e.bid).type===s.Bond.PATTERN.TYPE.SINGLE&&(l=!1)}),u||l)return;i.forEach(function(r){r.bid!==n&&(t.bonds.get(r.bid).begin===o.begin?e.dbonds[r.bid].ctbond_beg=n:e.dbonds[r.bid].ctbond_end=n)}),a.forEach(function(r){r.bid!==n&&(t.bonds.get(r.bid).begin===o.end?e.dbonds[r.bid].ctbond_beg=n:e.dbonds[r.bid].ctbond_end=n)})}})},o.prototype.updateSideBonds=function(t,e){var r=t.bonds.get(e),n=this.cis_trans.getSubstituents(e),o=this.cis_trans.getParity(e),i=[-1,-1,-1,-1];i[0]=t.findBondId(n[0],r.begin),-1!=n[1]&&(i[1]=t.findBondId(n[1],r.begin)),i[2]=t.findBondId(n[2],r.end),-1!=n[3]&&(i[3]=t.findBondId(n[3],r.end));var a=0,s=0,u=0,c=0;if(0!=this.dbonds[i[0]].saved&&(1==this.dbonds[i[0]].saved&&t.bonds.get(i[0]).begin==r.begin||2==this.dbonds[i[0]].saved&&t.bonds.get(i[0]).end==r.begin?a++:s++),-1!=i[1]&&0!=this.dbonds[i[1]].saved&&(2==this.dbonds[i[1]].saved&&t.bonds.get(i[1]).begin==r.begin||1==this.dbonds[i[1]].saved&&t.bonds.get(i[1]).end==r.begin?a++:s++),0!=this.dbonds[i[2]].saved&&(1==this.dbonds[i[2]].saved&&t.bonds.get(i[2]).begin==r.end||2==this.dbonds[i[2]].saved&&t.bonds.get(i[2]).end==r.end?u++:c++),-1!=i[3]&&0!=this.dbonds[i[3]].saved&&(2==this.dbonds[i[3]].saved&&t.bonds.get(i[3]).begin==r.end||1==this.dbonds[i[3]].saved&&t.bonds.get(i[3]).end==r.end?u++:c++),o==l.default.PARITY.CIS?(a+=u,s+=c):(a+=c,s+=u),a>0&&s>0)throw new Error("incompatible cis-trans configuration");return(0!=a||0!=s)&&(a>0&&(this.dbonds[i[0]].saved=t.bonds.get(i[0]).begin==r.begin?1:2,-1!=i[1]&&(this.dbonds[i[1]].saved=t.bonds.get(i[1]).begin==r.begin?2:1),this.dbonds[i[2]].saved=t.bonds.get(i[2]).begin==r.end==(o==l.default.PARITY.CIS)?1:2,-1!=i[3]&&(this.dbonds[i[3]].saved=t.bonds.get(i[3]).begin==r.end==(o==l.default.PARITY.CIS)?2:1)),s>0&&(this.dbonds[i[0]].saved=t.bonds.get(i[0]).begin==r.begin?2:1,-1!=i[1]&&(this.dbonds[i[1]].saved=t.bonds.get(i[1]).begin==r.begin?1:2),this.dbonds[i[2]].saved=t.bonds.get(i[2]).begin==r.end==(o==l.default.PARITY.CIS)?2:1,-1!=i[3]&&(this.dbonds[i[3]].saved=t.bonds.get(i[3]).begin==r.end==(o==l.default.PARITY.CIS)?1:2)),!0)},o.prototype.calcBondDirection=function(t,e,r){var n,o=this;if(-1==this.dbonds[e].ctbond_beg&&-1==this.dbonds[e].ctbond_end)return 0;if(t.bonds.get(e).type!=s.Bond.PATTERN.TYPE.SINGLE)throw new Error("internal: directed bond type "+t.bonds.get(e).type);for(;;){if(n=0,this.cis_trans.each(function(e,r){0===e.parity||o.isBondInRing(r)||o.updateSideBonds(t,r)&&n++}),n===this.touchedCistransbonds)break;this.touchedCistransbonds=n}return 0===this.dbonds[e].saved&&(r===t.bonds.get(e).begin?this.dbonds[e].saved=1:this.dbonds[e].saved=2),this.dbonds[e].saved},o.prototype.writeRadicals=function(t){var e,r,n=new Array(this.writtenAtoms.length);for(e=0;e<this.writtenAtoms.length;e++)if(!n[e]){var o=t.atoms.get(this.writtenAtoms[e]).radical;if(0!=o)for(this.comma?this.smiles+=",":(this.smiles+=" |",this.comma=!0),o==s.Atom.PATTERN.RADICAL.SINGLET?this.smiles+="^3:":o==s.Atom.PATTERN.RADICAL.DOUPLET?this.smiles+="^1:":this.smiles+="^4:",this.smiles+=e,r=e+1;r<this.writtenAtoms.length;r++)t.atoms.get(this.writtenAtoms[r]).radical==o&&(n[r]=!0,this.smiles+=","+r)}},r.default={stringify:function(t,e){var r=e||{};return(new o).saveMolecule(t,r.ignoreErrors)}}},{"../../util/pile":683,"../struct":537,"./cis_trans":530,"./dfs":531,"./stereocenters":533}],533:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t,e,r){this.molecule=t,this.atoms=new l.default,this.getNeighbors=e,this.context=r}function i(t,e,r){var n=t[e];t[e]=t[r],t[r]=n}Object.defineProperty(r,"__esModule",{value:!0});var a=t("../../util/vec2"),s=n(a),u=t("../../util/pool"),l=n(u),c=t("../../util/pile"),f=n(c),d=t("../struct");o.prototype.each=function(t,e){this.atoms.forEach(t,e)},o.prototype.buildFromBonds=function(t){var e=this,r=this.molecule.atoms,n=this.molecule.bonds,o=new f.default;r.forEach(function(t,i){var a=e.getNeighbors.call(e.context,i);if(2!==a.length)return!1;var s=a[0],u=a[1];if([i,s.aid,u.aid].findIndex(function(t){return["C","Si"].indexOf(r.get(t).label)<0},e)>=0)return!1;if([s.bid,u.bid].findIndex(function(t){return n.get(t).type!==d.Bond.PATTERN.TYPE.DOUBLE},e)>=0)return!1;var l=e.getNeighbors.call(e.context,s.aid).filter(function(t){return t.aid!=i}),c=e.getNeighbors.call(e.context,u.aid).filter(function(t){return t.aid!=i});return!(l.length<1||l.length>2||c.length<1||c.length>2)&&(!(l.concat(c).findIndex(function(t){return n.get(t.bid).type!=d.Bond.PATTERN.TYPE.SINGLE},e)>=0)&&(!(l.concat(c).findIndex(function(t){return n.get(t.bid).stereo==d.Bond.PATTERN.STEREO.EITHER},e)>=0)&&(o.add(s.aid).add(u.aid),!0)))}),o.size>0&&alert("This structure may contain allenes, which cannot be represented in the SMILES notation. Relevant stereo-information will be discarded."),r.forEach(function(t,r){if(!o.has(r)){var n=e.getNeighbors.call(e.context,r),i=!1;n.find(function(t){var e=this.molecule.bonds.get(t.bid);return e.type===d.Bond.PATTERN.TYPE.SINGLE&&e.begin==r&&(e.stereo===d.Bond.PATTERN.STEREO.UP||e.stereo==d.Bond.PATTERN.STEREO.DOWN)&&(i=!0,!0)},e),i&&e.buildOneCenter(r)}})},o.allowed_stereocenters=[{elem:"C",charge:0,degree:3,n_double_bonds:0,implicit_degree:4},{elem:"C",charge:0,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"Si",charge:0,degree:3,n_double_bonds:0,implicit_degree:4},{elem:"Si",charge:0,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"N",charge:1,degree:3,n_double_bonds:0,implicit_degree:4},{elem:"N",charge:1,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"N",charge:0,degree:3,n_double_bonds:0,implicit_degree:3},{elem:"S",charge:0,degree:4,n_double_bonds:2,implicit_degree:4},{elem:"S",charge:1,degree:3,n_double_bonds:0,implicit_degree:3},{elem:"S",charge:0,degree:3,n_double_bonds:1,implicit_degree:3},{elem:"P",charge:0,degree:3,n_double_bonds:0,implicit_degree:3},{elem:"P",charge:1,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"P",charge:0,degree:4,n_double_bonds:1,implicit_degree:4}],o.prototype.buildOneCenter=function(t){var e=this,r=this.molecule.atoms.get(t),n=this.getNeighbors.call(this.context,t),a=n.length,u=-1,l={group:0,type:0,pyramid:[]},c=[],f=0,p=0;l.pyramid[0]=-1,l.pyramid[1]=-1,l.pyramid[2]=-1,l.pyramid[3]=-1;var h=0;if(a>4)throw new Error("stereocenter with %d bonds are not supported"+a);if(n.forEach(function(t,n){var o=e.molecule.atoms.get(t.aid),i=e.molecule.bonds.get(t.bid);if(c[n]={edge_idx:t.bid,nei_idx:t.aid,rank:t.aid,vec:s.default.diff(o.pp,r.pp).yComplement()},o.pureHydrogen()?(h++,c[n].rank=1e4):"H"===o.label&&(c[n].rank=5e3),!c[n].vec.normalize())throw new Error("zero bond length");if(i.type===d.Bond.PATTERN.TYPE.TRIPLE)throw new Error("non-single bonds not allowed near stereocenter");if(i.type===d.Bond.PATTERN.TYPE.AROMATIC)throw new Error("aromatic bonds not allowed near stereocenter");i.type===d.Bond.PATTERN.TYPE.DOUBLE&&p++}),o.allowed_stereocenters.find(function(t){return t.elem===r.label&&t.charge===r.charge&&t.degree===a&&t.n_double_bonds===p&&(u=t.implicit_degree,!0)}),-1===u)throw new Error("unknown stereocenter configuration: "+r.label+", charge "+r.charge+", "+a+" bonds ("+p+" double)");if(4===a&&h>1)throw new Error(h+" hydrogens near stereocenter");if(3===a&&4===u&&h>0)throw new Error("have hydrogen(s) besides implicit hydrogen near stereocenter");if(4===a){c[0].rank>c[1].rank&&i(c,0,1),c[1].rank>c[2].rank&&i(c,1,2),c[2].rank>c[3].rank&&i(c,2,3),c[1].rank>c[2].rank&&i(c,1,2),c[0].rank>c[1].rank&&i(c,0,1),c[1].rank>c[2].rank&&i(c,1,2);for(var m=-1,g=-1,v=-1,y=-1,b=0,_=0;_<4;_++){var x=this.getBondStereo(t,c[_].edge_idx);if(x===d.Bond.PATTERN.STEREO.UP||x==d.Bond.PATTERN.STEREO.DOWN){m=_,b=x;break}}if(-1===m)throw new Error("none of 4 bonds going from stereocenter is stereobond");var w,S;if(-1===g&&(w=o.xyzzy(c[m].vec,c[(m+1)%4].vec,c[(m+2)%4].vec),S=o.xyzzy(c[m].vec,c[(m+1)%4].vec,c[(m+3)%4].vec),w+S!=3&&w+S!=12||(g=(m+1)%4,v=(m+2)%4,y=(m+3)%4)),-1==g&&(w=o.xyzzy(c[m].vec,c[(m+2)%4].vec,c[(m+1)%4].vec),S=o.xyzzy(c[m].vec,c[(m+2)%4].vec,c[(m+3)%4].vec),w+S!=3&&w+S!=12||(g=(m+2)%4,v=(m+1)%4,y=(m+3)%4)),-1==g&&(w=o.xyzzy(c[m].vec,c[(m+3)%4].vec,c[(m+1)%4].vec),S=o.xyzzy(c[m].vec,c[(m+3)%4].vec,c[(m+2)%4].vec),w+S!=3&&w+S!=12||(g=(m+3)%4,v=(m+2)%4,y=(m+1)%4)),-1==g)throw new Error("internal error: can not find opposite bond");if(b==d.Bond.PATTERN.STEREO.UP&&this.getBondStereo(t,c[g].edge_idx)==d.Bond.PATTERN.STEREO.DOWN)throw new Error("stereo types of the opposite bonds mismatch");if(b==d.Bond.PATTERN.STEREO.DOWN&&this.getBondStereo(t,c[g].edge_idx)==d.Bond.PATTERN.STEREO.UP)throw new Error("stereo types of the opposite bonds mismatch");if(b==this.getBondStereo(t,c[v].edge_idx))throw new Error("stereo types of non-opposite bonds match");if(b==this.getBondStereo(t,c[y].edge_idx))throw new Error("stereo types of non-opposite bonds match");f=3==m||3==g?b:b==d.Bond.PATTERN.STEREO.UP?d.Bond.PATTERN.STEREO.DOWN:d.Bond.PATTERN.STEREO.UP,C=o.sign(c[0].vec,c[1].vec,c[2].vec),f==d.Bond.PATTERN.STEREO.UP&&C>0||f==d.Bond.PATTERN.STEREO.DOWN&&C<0?(l.pyramid[0]=c[0].nei_idx,l.pyramid[1]=c[1].nei_idx,l.pyramid[2]=c[2].nei_idx):(l.pyramid[0]=c[0].nei_idx,l.pyramid[1]=c[2].nei_idx,l.pyramid[2]=c[1].nei_idx),l.pyramid[3]=c[3].nei_idx}else if(3===a){c[0].rank>c[1].rank&&i(c,0,1),c[1].rank>c[2].rank&&i(c,1,2),c[0].rank>c[1].rank&&i(c,0,1);var O=this.getBondStereo(t,c[0].edge_idx),A=this.getBondStereo(t,c[1].edge_idx),E=this.getBondStereo(t,c[2].edge_idx),j=0,P=0;if(j+=O===d.Bond.PATTERN.STEREO.UP?1:0,j+=A===d.Bond.PATTERN.STEREO.UP?1:0,j+=E===d.Bond.PATTERN.STEREO.UP?1:0,P+=O===d.Bond.PATTERN.STEREO.DOWN?1:0,P+=A===d.Bond.PATTERN.STEREO.DOWN?1:0,P+=E===d.Bond.PATTERN.STEREO.DOWN?1:0,4==u){if(3==j)throw new Error("all 3 bonds up near stereoatom");if(3==P)throw new Error("all 3 bonds down near stereoatom");if(0==j&&0==P)throw new Error("no up/down bonds near stereoatom -- indefinite case");if(1==j&&1==P)throw new Error("one bond up, one bond down -- indefinite case");if(b=0,2==j)f=d.Bond.PATTERN.STEREO.DOWN;else if(2==P)f=d.Bond.PATTERN.STEREO.UP;else{for(m=-1,v=-1,y=-1,_=0;_<3;_++)if((k=this.getBondStereo(t,c[_].edge_idx))==d.Bond.PATTERN.STEREO.UP||k==d.Bond.PATTERN.STEREO.DOWN){m=_,b=k,v=(_+1)%3,y=(_+2)%3;break}if(-1==m)throw new Error("internal error: can not find up or down bond");var T=o.xyzzy(c[v].vec,c[y].vec,c[m].vec);if(3==T||4==T)throw new Error("degenerate case for 3 bonds near stereoatom");f=1==T?b:b==d.Bond.PATTERN.STEREO.UP?d.Bond.PATTERN.STEREO.DOWN:d.Bond.PATTERN.STEREO.UP}var C=o.sign(c[0].vec,c[1].vec,c[2].vec);f==d.Bond.PATTERN.STEREO.UP&&C>0||f==d.Bond.PATTERN.STEREO.DOWN&&C<0?(l.pyramid[0]=c[0].nei_idx,l.pyramid[1]=c[1].nei_idx,l.pyramid[2]=c[2].nei_idx):(l.pyramid[0]=c[0].nei_idx,l.pyramid[1]=c[2].nei_idx,l.pyramid[2]=c[1].nei_idx),l.pyramid[3]=-1}else{var k;if(P>0&&j>0)throw new Error("one bond up, one bond down -- indefinite case");if(0==P&&0==j)throw new Error("no up-down bonds attached to stereocenter");k=j>0?1:-1,1!==o.xyzzy(c[0].vec,c[1].vec,c[2].vec)&&1!==o.xyzzy(c[0].vec,c[2].vec,c[1].vec)&&1!==o.xyzzy(c[2].vec,c[1].vec,c[0].vec)||(k=-k),C=o.sign(c[0].vec,c[1].vec,c[2].vec),C==k?(l.pyramid[0]=c[0].nei_idx,l.pyramid[1]=c[2].nei_idx,l.pyramid[2]=c[1].nei_idx):(l.pyramid[0]=c[0].nei_idx,l.pyramid[1]=c[1].nei_idx,l.pyramid[2]=c[2].nei_idx),l.pyramid[3]=-1}}this.atoms.set(t,l)},o.prototype.getBondStereo=function(t,e){var r=this.molecule.bonds.get(e);return t!=r.begin?0:r.stereo},o.xyzzy=function(t,e,r){var n=s.default.cross(t,e),o=s.default.dot(t,e),i=s.default.cross(t,r),a=s.default.dot(t,r);if(Math.abs(n)<.001){if(Math.abs(i)<.001)throw new Error("degenerate case -- bonds overlap");return i>0?4:8}return n*i<-1e-6?2:a<o?2:1},o.sign=function(t,e,r){var n=(t.x-r.x)*(e.y-r.y)-(t.y-r.y)*(e.x-r.x);if(n>.001)return 1;if(n<-.001)return-1;throw new Error("degenerate triangle")},o.isPyramidMappingRigid=function(t){var e=t.slice(),r=!0;return e[0]>e[1]&&(i(e,0,1),r=!r),e[1]>e[2]&&(i(e,1,2),r=!r),e[2]>e[3]&&(i(e,2,3),r=!r),e[1]>e[2]&&(i(e,1,2),r=!r),e[0]>e[1]&&(i(e,0,1),r=!r),e[1]>e[2]&&(i(e,1,2),r=!r),r},r.default=o},{"../../util/pile":683,"../../util/pool":684,"../../util/vec2":686,"../struct":537}],534:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){var e=o.attrGetDefault;console.assert(t||"label"in t,"label must be specified!"),this.label=t.label,this.fragment="fragment"in t?t.fragment:-1,this.pseudo=t.pseudo||s(t.label),a(this,t,"alias",e("alias")),a(this,t,"isotope",e("isotope")),a(this,t,"radical",e("radical")),a(this,t,"charge",e("charge")),a(this,t,"rglabel",e("rglabel")),a(this,t,"attpnt",e("attpnt")),a(this,t,"explicitValence",e("explicitValence")),this.valence=0,this.implicitH=0,this.pp=t.pp?new l.default(t.pp):new l.default,this.sgs=new f.default,a(this,t,"ringBondCount",e("ringBondCount")),a(this,t,"substitutionCount",e("substitutionCount")),a(this,t,"unsaturatedAtom",e("unsaturatedAtom")),a(this,t,"hCount",e("hCount")),a(this,t,"aam",e("aam")),a(this,t,"invRet",e("invRet")),a(this,t,"exactChangeFlag",e("exactChangeFlag")),a(this,t,"rxnFragmentType",-1),this.atomList=t.atomList?new m.default(t.atomList):null,this.neighbors=[],this.badConn=!1}function i(t){return t-=0,t===o.PATTERN.RADICAL.NONE?0:t===o.PATTERN.RADICAL.DOUPLET?1:t===o.PATTERN.RADICAL.SINGLET||t===o.PATTERN.RADICAL.TRIPLET?2:console.assert(!1,"Unknown radical value")}function a(t,e,r,n){t[r]=void 0!==e[r]?e[r]:n}function s(t){return p.default.map[t]||"L"===t||"L#"===t||"R#"===t?null:t}Object.defineProperty(r,"__esModule",{value:!0}),r.radicalElectrons=i;var u=t("../../util/vec2"),l=n(u),c=t("../../util/pile"),f=n(c),d=t("../element"),p=n(d),h=t("./atomlist"),m=n(h);o.getAttrHash=function(t){var e={};for(var r in o.attrlist)void 0!==t[r]&&(e[r]=t[r]);return e},o.attrGetDefault=function(t){return t in o.attrlist?o.attrlist[t]:console.assert(!1,"Attribute unknown")},o.PATTERN={RADICAL:{NONE:0,SINGLET:1,DOUPLET:2,TRIPLET:3}},o.attrlist={alias:null,label:"C",pseudo:null,isotope:0,radical:0,charge:0,explicitValence:-1,ringBondCount:0,substitutionCount:0,unsaturatedAtom:0,hCount:0,atomList:null,invRet:0,exactChangeFlag:0,rglabel:null,attpnt:null,aam:0},o.prototype.clone=function(t){var e=new o(this);return t&&t.has(this.fragment)&&(e.fragment=t.get(this.fragment)),e},o.prototype.isQuery=function(){return null!==this.atomList||"A"===this.label||this.attpnt||this.hCount},o.prototype.pureHydrogen=function(){return"H"===this.label&&0===this.isotope},o.prototype.isPlainCarbon=function(){return"C"===this.label&&0===this.isotope&&0===this.radical&&0===this.charge&&this.explicitValence<0&&0===this.ringBondCount&&0===this.substitutionCount&&0===this.unsaturatedAtom&&0===this.hCount&&!this.atomList},o.prototype.isPseudo=function(){return!this.atomList&&!this.rglabel&&!p.default.map[this.label]},o.prototype.hasRxnProps=function(){return!!(this.invRet||this.exactChangeFlag||null!==this.attpnt||this.aam)},o.prototype.calcValence=function(t){var e=this,r=e.charge,n=e.label;if(e.isQuery())return this.implicitH=0,!0;var o=p.default.map[n];if(void 0===o)return this.implicitH=0,!0;var a=p.default[o].group,s=i(e.radical),u=t,l=0,c=Math.abs(r);return 1===a?"H"!==n&&"Li"!==n&&"Na"!==n&&"K"!==n&&"Rb"!==n&&"Cs"!==n&&"Fr"!==n||(u=1,l=1-s-t-c):2===a?t+s+c===2||t+s+c===0?u=2:l=-1:3===a?"B"===n||"Al"===n||"Ga"===n||"In"===n?-1===r?(u=4,l=4-s-t):(u=3,l=3-s-t-c):"Tl"===n&&(-1===r?s+t<=2?(u=2,l=2-s-t):(u=4,l=4-s-t):-2===r?s+t<=3?(u=3,l=3-s-t):(u=5,l=5-s-t):s+t+c<=1?(u=1,l=1-s-t-c):(u=3,l=3-s-t-c)):4===a?"C"===n||"Si"===n||"Ge"===n?(u=4,l=4-s-t-c):"Sn"!==n&&"Pb"!==n||(t+s+c<=2?(u=2,l=2-s-t-c):(u=4,l=4-s-t-c)):5===a?"N"===n||"P"===n?1===r?(u=4,l=4-s-t):2===r?(u=3,l=3-s-t):"N"===n||s+t+c<=3?(u=3,l=3-s-t-c):(u=5,l=5-s-t-c):"Bi"!==n&&"Sb"!==n&&"As"!==n||(1===r?s+t<=2&&"As"!==n?(u=2,l=2-s-t):(u=4,l=4-s-t):2===r?(u=3,l=3-s-t):s+t<=3?(u=3,l=3-s-t-c):(u=5,l=5-s-t-c)):6===a?"O"===n?r>=1?(u=3,l=3-s-t):(u=2,l=2-s-t-c):"S"===n||"Se"===n||"Po"===n?1===r?t<=3?(u=3,l=3-s-t):(u=5,l=5-s-t):t+s+c<=2?(u=2,l=2-s-t-c):t+s+c<=4?(u=4,l=4-s-t-c):(u=6,l=6-s-t-c):"Te"===n&&(-1===r?t<=2&&(u=2,l=2-s-t-c):0!==r&&2!==r||(t<=2?(u=2,l=2-s-t-c):t<=4?(u=4,l=4-s-t-c):0===r&&t<=6?(u=6,l=6-s-t-c):l=-1)):7===a?"F"===n?(u=1,l=1-s-t-c):"Cl"!==n&&"Br"!==n&&"I"!==n&&"At"!==n||(1===r?t<=2?(u=2,l=2-s-t):(3===t||5===t||t>=7)&&(l=-1):0===r&&(t<=1?(u=1,l=1-s-t):2===t||4===t||6===t?1===s?(u=t,l=0):l=-1:t>7&&(l=-1))):8===a&&(t+s+c===0?u=1:l=-1),this.valence=u,this.implicitH=l,!(this.implicitH<0)||(this.valence=t,this.implicitH=0,this.badConn=!0,!1)},o.prototype.calcValenceMinusHyd=function(t){var e=this,r=e.charge,n=e.label,o=p.default.map[n];if(null===o&&console.assert("Element "+n+" unknown"),o<0)return this.implicitH=0,null;var a=p.default[o].group,s=i(e.radical);if(3===a){if(("B"===n||"Al"===n||"Ga"===n||"In"===n)&&-1===r&&s+t<=4)return s+t}else if(5===a){if("N"===n||"P"===n){if(1===r)return s+t;if(2===r)return s+t}else if("Sb"===n||"Bi"===n||"As"===n){if(1===r)return s+t;if(2===r)return s+t}}else if(6===a){if("O"===n){if(r>=1)return s+t}else if(("S"===n||"Se"===n||"Po"===n)&&1===r)return s+t}else if(7===a&&("Cl"===n||"Br"===n||"I"===n||"At"===n)&&1===r)return s+t;return s+t+Math.abs(r)},r.default=o},{"../../util/pile":683,"../../util/vec2":686,"../element":520,"./atomlist":535}],535:[function(t,e,r){"use strict";function n(t){console.assert(t&&"notList"in t&&"ids"in t,"'notList' and 'ids' must be specified!"),this.notList=t.notList,this.ids=t.ids}Object.defineProperty(r,"__esModule",{value:!0});var o=t("../element"),i=function(t){return t&&t.__esModule?t:{default:t}}(o);n.prototype.labelList=function(){for(var t=[],e=0;e<this.ids.length;++e)t.push(i.default[this.ids[e]].label);return t},n.prototype.label=function(){var t="["+this.labelList().join(",")+"]";return this.notList&&(t="!"+t),t},n.prototype.equals=function(t){return this.notList==t.notList&&(this.ids||[]).sort().toString()===(t.ids||[]).sort().toString()},r.default=n},{"../element":520}],536:[function(t,e,r){"use strict";function n(t){console.assert(t&&"begin"in t&&"end"in t&&"type"in t,"'begin', 'end' and 'type' properties must be specified!"),this.begin=t.begin,this.end=t.end,this.type=t.type,this.xxx=t.xxx||"",this.stereo=n.PATTERN.STEREO.NONE,this.topology=n.PATTERN.TOPOLOGY.EITHER,this.reactingCenterStatus=0,this.hb1=null,this.hb2=null,this.len=0,this.sb=0,this.sa=0,this.angle=0,t.stereo&&(this.stereo=t.stereo),t.topology&&(this.topology=t.topology),t.reactingCenterStatus&&(this.reactingCenterStatus=t.reactingCenterStatus),this.center=new i.default}Object.defineProperty(r,"__esModule",{value:!0});var o=t("../../util/vec2"),i=function(t){return t&&t.__esModule?t:{default:t}}(o);n.PATTERN={TYPE:{SINGLE:1,DOUBLE:2,TRIPLE:3,AROMATIC:4,SINGLE_OR_DOUBLE:5,SINGLE_OR_AROMATIC:6,DOUBLE_OR_AROMATIC:7,ANY:8},STEREO:{NONE:0,UP:1,EITHER:4,DOWN:6,CIS_TRANS:3},TOPOLOGY:{EITHER:0,RING:1,CHAIN:2},REACTING_CENTER:{NOT_CENTER:-1,UNMARKED:0,CENTER:1,UNCHANGED:2,MADE_OR_BROKEN:4,ORDER_CHANGED:8,MADE_OR_BROKEN_AND_CHANGED:12}},n.attrlist={type:n.PATTERN.TYPE.SINGLE,stereo:n.PATTERN.STEREO.NONE,topology:n.PATTERN.TOPOLOGY.EITHER,reactingCenterStatus:n.PATTERN.REACTING_CENTER.UNMARKED},n.getAttrHash=function(t){var e={};for(var r in n.attrlist)void 0!==t[r]&&(e[r]=t[r]);return e},n.attrGetDefault=function(t){return t in n.attrlist?n.attrlist[t]:console.error("Attribute unknown")},n.prototype.hasRxnProps=function(){return!!this.reactingCenterStatus},n.prototype.getCenter=function(t){var e=t.atoms.get(this.begin).pp,r=t.atoms.get(this.end).pp;return i.default.lc2(e,.5,r,.5)},n.prototype.getDir=function(t){var e=t.atoms.get(this.begin).pp;return t.atoms.get(this.end).pp.sub(e).normalized()},n.prototype.clone=function(t){var e=new n(this);return t&&(e.begin=t.get(e.begin),e.end=t.get(e.end)),e},r.default=n},{"../../util/vec2":686}],537:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){if(Array.isArray(t)){for(var e=0,r=Array(t.length);e<t.length;e++)r[e]=t[e];return r}return Array.from(t)}function i(){this.atoms=new p.default,this.bonds=new p.default,this.sgroups=new p.default,this.halfBonds=new p.default,this.loops=new p.default,this.isChiral=!1,this.isReaction=!1,this.rxnArrows=new p.default,this.rxnPluses=new p.default,this.frags=new p.default,this.rgroups=new p.default,this.name="",this.sGroupForest=new R.default(this)}function a(t,e,r){console.assert(3===arguments.length,"Invalid parameter number!"),this.begin=t,this.end=e,this.bid=r,this.dir=new v.default,this.norm=new v.default,this.ang=0,this.p=new v.default,this.loop=-1,this.contra=-1,this.next=-1,this.leftSin=0,this.leftCos=0,this.leftNeighbor=0,this.rightSin=0,this.rightCos=0,this.rightNeighbor=0}function s(t,e,r){var n=this;this.hbs=t,this.dblBonds=0,this.aromatic=!0,this.convex=r||!1,t.forEach(function(t){var r=e.bonds.get(e.halfBonds.get(t).bid);r.type!==j.default.PATTERN.TYPE.AROMATIC&&(n.aromatic=!1),r.type===j.default.PATTERN.TYPE.DOUBLE&&n.dblBonds++})}function u(t){t=t||{},this.pp=t.pp?new v.default(t.pp):new v.default}function l(t){t=t||{},this.pp=t.pp?new v.default(t.pp):new v.default}function c(t,e){for(var r=0;r<t.length;++r)if(t[r]===e)return!1;return t.push(e),!0}Object.defineProperty(r,"__esModule",{value:!0}),r.RxnArrow=r.RxnPlus=r.RGroup=r.SGroup=r.Bond=r.AtomList=r.Atom=void 0;var f=function(){function t(t,e){var r=[],n=!0,o=!1,i=void 0;try{for(var a,s=t[Symbol.iterator]();!(n=(a=s.next()).done)&&(r.push(a.value),!e||r.length!==e);n=!0);}catch(t){o=!0,i=t}finally{try{!n&&s.return&&s.return()}finally{if(o)throw i}}return r}return function(e,r){if(Array.isArray(e))return e;if(Symbol.iterator in Object(e))return t(e,r);throw new TypeError("Invalid attempt to destructure non-iterable instance")}}(),d=t("../../util/pool"),p=n(d),h=t("../../util/pile"),m=n(h),g=t("../../util/vec2"),v=n(g),y=t("../../util/box2abs"),b=n(y),_=t("../element"),x=n(_),w=t("./atom"),S=n(w),O=t("./atomlist"),A=n(O),E=t("./bond"),j=n(E),P=t("./sgroup"),T=n(P),C=t("./rgroup"),k=n(C),M=t("./sgforest"),R=n(M);i.prototype.hasRxnProps=function(){return this.atoms.find(function(t,e){return e.hasRxnProps()})||this.bonds.find(function(t,e){return e.hasRxnProps()})},i.prototype.hasRxnArrow=function(){return this.rxnArrows.size>0},i.prototype.isBlank=function(){return 0===this.atoms.size&&0===this.rxnArrows.size&&0===this.rxnPluses.size&&!this.isChiral},i.prototype.clone=function(t,e,r,n){return this.mergeInto(new i,t,e,r,!1,n)},i.prototype.getScaffold=function(){var t=this,e=new m.default;return this.atoms.forEach(function(t,r){e.add(r)}),this.rgroups.forEach(function(r){r.frags.forEach(function(r,n){t.atoms.forEach(function(t,r){t.fragment===n&&e.delete(r)})})}),this.clone(e)},i.prototype.getFragmentIds=function(t){var e=new m.default;return this.atoms.forEach(function(r,n){r.fragment===t&&e.add(n)}),e},i.prototype.getFragment=function(t){return this.clone(this.getFragmentIds(t))},i.prototype.mergeInto=function(t,e,r,n,o,i){var a=this;e=e||new m.default(this.atoms.keys()),r=r||new m.default(this.bonds.keys()),i=i||new Map,r=r.filter(function(t){var r=a.bonds.get(t);return e.has(r.begin)&&e.has(r.end)});var s=new m.default;this.atoms.forEach(function(t,r){e.has(r)&&s.add(t.fragment)});var u=new Map;this.frags.forEach(function(e,r){s.has(r)&&u.set(r,t.frags.add(Object.assign({},e)))});var l=[];this.rgroups.forEach(function(e,r){var n=o;if(n||(e.frags.forEach(function(t,e){l.push(e),s.has(e)&&(n=!0)}),n)){var i=t.rgroups.get(r);i?e.frags.forEach(function(t,e){l.push(e),s.has(e)&&i.frags.add(u.get(e))}):t.rgroups.set(r,e.clone(u))}}),this.atoms.forEach(function(r,n){e.has(n)&&-1===l.indexOf(r.fragment)&&i.set(n,t.atoms.add(r.clone(u)))}),this.atoms.forEach(function(r,n){e.has(n)&&-1!==l.indexOf(r.fragment)&&i.set(n,t.atoms.add(r.clone(u)))});var c=new Map;return this.bonds.forEach(function(e,n){r.has(n)&&c.set(n,t.bonds.add(e.clone(i)))}),this.sgroups.forEach(function(r){if(!r.atoms.some(function(t){return!e.has(t)})){r=T.default.clone(r,i);var n=t.sgroups.add(r);r.id=n,r.atoms.forEach(function(e){t.atoms.get(e).sgs.add(n)}),"DAT"===r.type?t.sGroupForest.insert(r.id,-1,[]):t.sGroupForest.insert(r.id)}}),t.isChiral=t.isChiral||this.isChiral,n||(t.isReaction=this.isReaction,this.rxnArrows.forEach(function(e){t.rxnArrows.add(e.clone())}),this.rxnPluses.forEach(function(e){t.rxnPluses.add(e.clone())})),t},i.prototype.findBondId=function(t,e){return this.bonds.find(function(r,n){return n.begin===t&&n.end===e||n.begin===e&&n.end===t})},i.prototype.initNeighbors=function(){var t=this;this.atoms.forEach(function(t){t.neighbors=[]}),this.bonds.forEach(function(e){var r=t.atoms.get(e.begin),n=t.atoms.get(e.end);r.neighbors.push(e.hb1),n.neighbors.push(e.hb2)})},i.prototype.bondInitHalfBonds=function(t,e){e=e||this.bonds.get(t),e.hb1=2*t,e.hb2=2*t+1,this.halfBonds.set(e.hb1,new a(e.begin,e.end,t)),this.halfBonds.set(e.hb2,new a(e.end,e.begin,t));var r=this.halfBonds.get(e.hb1),n=this.halfBonds.get(e.hb2);r.contra=e.hb2,n.contra=e.hb1},i.prototype.halfBondUpdate=function(t){var e=this.halfBonds.get(t),r=this.atoms.get(e.begin).pp,n=this.atoms.get(e.end).pp,o=v.default.diff(n,r).normalized();e.dir=v.default.dist(n,r)>1e-4?o:new v.default(1,0),e.norm=e.dir.turnLeft(),e.ang=e.dir.oxAngle(),e.loop<0&&(e.loop=-1)},
i.prototype.initHalfBonds=function(){var t=this;this.halfBonds.clear(),this.bonds.forEach(function(e,r){t.bondInitHalfBonds(r,e)})},i.prototype.setHbNext=function(t,e){this.halfBonds.get(this.halfBonds.get(t).contra).next=e},i.prototype.halfBondSetAngle=function(t,e){var r=this.halfBonds.get(t),n=this.halfBonds.get(e);n.rightCos=v.default.dot(n.dir,r.dir),r.leftCos=v.default.dot(n.dir,r.dir),n.rightSin=v.default.cross(n.dir,r.dir),r.leftSin=v.default.cross(n.dir,r.dir),r.leftNeighbor=e,n.rightNeighbor=t},i.prototype.atomAddNeighbor=function(t){for(var e=this.halfBonds.get(t),r=this.atoms.get(e.begin),n=0;n<r.neighbors.length&&!(this.halfBonds.get(r.neighbors[n]).ang>e.ang);++n);r.neighbors.splice(n,0,t);var o=r.neighbors[(n+1)%r.neighbors.length],i=r.neighbors[(n+r.neighbors.length-1)%r.neighbors.length];this.setHbNext(i,t),this.setHbNext(t,o),this.halfBondSetAngle(t,i),this.halfBondSetAngle(o,t)},i.prototype.atomSortNeighbors=function(t){var e=this,r=this.atoms.get(t),n=this.halfBonds;r.neighbors.sort(function(t,e){return n.get(t).ang-n.get(e).ang}).forEach(function(t,n){var o=r.neighbors[(n+1)%r.neighbors.length];e.halfBonds.get(e.halfBonds.get(t).contra).next=o,e.halfBondSetAngle(o,t)})},i.prototype.sortNeighbors=function(t){var e=this;t?t.forEach(function(t){e.atomSortNeighbors(t)}):this.atoms.forEach(function(t,r){e.atomSortNeighbors(r)})},i.prototype.atomUpdateHalfBonds=function(t){var e=this;this.atoms.get(t).neighbors.forEach(function(t){e.halfBondUpdate(t),e.halfBondUpdate(e.halfBonds.get(t).contra)})},i.prototype.updateHalfBonds=function(t){var e=this;t?t.forEach(function(t){e.atomUpdateHalfBonds(t)}):this.atoms.forEach(function(t,r){e.atomUpdateHalfBonds(r)})},i.prototype.sGroupsRecalcCrossBonds=function(){var t=this;this.sgroups.forEach(function(t){t.xBonds=[],t.neiAtoms=[]}),this.bonds.forEach(function(e,r){var n=t.atoms.get(e.begin),o=t.atoms.get(e.end);n.sgs.forEach(function(n){if(!o.sgs.has(n)){var i=t.sgroups.get(n);i.xBonds.push(r),c(i.neiAtoms,e.end)}}),o.sgs.forEach(function(o){if(!n.sgs.has(o)){var i=t.sgroups.get(o);i.xBonds.push(r),c(i.neiAtoms,e.begin)}})})},i.prototype.sGroupDelete=function(t){var e=this;this.sgroups.get(t).atoms.forEach(function(r){e.atoms.get(r).sgs.delete(t)}),this.sGroupForest.remove(t),this.sgroups.delete(t)},i.prototype.atomSetPos=function(t,e){this.atoms.get(t).pp=e},i.prototype.rxnPlusSetPos=function(t,e){this.rxnPluses.get(t).pp=e},i.prototype.rxnArrowSetPos=function(t,e){this.rxnArrows.get(t).pp=e},i.prototype.getCoordBoundingBox=function(t){function e(t){r?(r.min=v.default.min(r.min,t),r.max=v.default.max(r.max,t)):r={min:t,max:t}}var r=null,n=!t||0===t.size;return this.atoms.forEach(function(r,o){(n||t.has(o))&&e(r.pp)}),n&&(this.rxnPluses.forEach(function(t){e(t.pp)}),this.rxnArrows.forEach(function(t){e(t.pp)})),!r&&n&&(r={min:new v.default(0,0),max:new v.default(1,1)}),r},i.prototype.getCoordBoundingBoxObj=function(){function t(t){e?(e.min=v.default.min(e.min,t),e.max=v.default.max(e.max,t)):e={min:new v.default(t),max:new v.default(t)}}var e=null;return this.atoms.forEach(function(e){t(e.pp)}),e},i.prototype.getBondLengthData=function(){var t=this,e=0,r=0;return this.bonds.forEach(function(n){e+=v.default.dist(t.atoms.get(n.begin).pp,t.atoms.get(n.end).pp),r++}),{cnt:r,totalLength:e}},i.prototype.getAvgBondLength=function(){var t=this.getBondLengthData();return t.cnt>0?t.totalLength/t.cnt:-1},i.prototype.getAvgClosestAtomDistance=function(){var t,e,r,n=0,o=0,i=this.atoms.keys();for(e=0;e<i.length;++e){for(t=-1,r=0;r<i.length;++r)r!=e&&(o=v.default.dist(this.atoms.get(i[r]).pp,this.atoms.get(i[e]).pp),(t<0||t>o)&&(t=o));n+=t}return i.length>0?n/i.length:-1},i.prototype.checkBondExists=function(t,e){return void 0!==this.bonds.find(function(r,n){return n.begin===t&&n.end===e||n.end===t&&n.begin===e})},i.prototype.findConnectedComponent=function(t){for(var e=this,r=[t],n=new m.default;r.length>0;){var o=r.pop();n.add(o);this.atoms.get(o).neighbors.forEach(function(t){var o=e.halfBonds.get(t).end;n.has(o)||r.push(o)})}return n},i.prototype.findConnectedComponents=function(t){var e=this;this.halfBonds.size||(this.initHalfBonds(),this.initNeighbors(),this.updateHalfBonds(Array.from(this.atoms.keys())),this.sortNeighbors(Array.from(this.atoms.keys())));var r=new m.default,n=[];return this.atoms.forEach(function(o,i){if((t||o.fragment<0)&&!r.has(i)){var a=e.findConnectedComponent(i);n.push(a),r=r.union(a)}}),n},i.prototype.markFragment=function(t){var e=this,r={},n=this.frags.add(r);t.forEach(function(t){e.atoms.get(t).fragment=n})},i.prototype.markFragments=function(){var t=this;this.findConnectedComponents().forEach(function(e){t.markFragment(e)})},i.prototype.scale=function(t){1!==t&&(this.atoms.forEach(function(e){e.pp=e.pp.scaled(t)}),this.rxnPluses.forEach(function(e){e.pp=e.pp.scaled(t)}),this.rxnArrows.forEach(function(e){e.pp=e.pp.scaled(t)}),this.sgroups.forEach(function(e){e.pp=e.pp?e.pp.scaled(t):null}))},i.prototype.rescale=function(){var t=this.getAvgBondLength();t<0&&!this.isReaction&&(t=this.getAvgClosestAtomDistance()),t<.001&&(t=1);var e=1/t;this.scale(e)},i.prototype.loopHasSelfIntersections=function(t){for(var e=0;e<t.length;++e)for(var r=this.halfBonds.get(t[e]),n=this.atoms.get(r.begin).pp,o=this.atoms.get(r.end).pp,i=new m.default([r.begin,r.end]),a=e+2;a<t.length;++a){var s=this.halfBonds.get(t[a]);if(!i.has(s.begin)&&!i.has(s.end)){var u=this.atoms.get(s.begin).pp,l=this.atoms.get(s.end).pp;if(b.default.segmentIntersection(n,o,u,l))return!0}}return!1},i.prototype.partitionLoop=function(t){for(var e=[],r=!0;r;){var n={};r=!1;for(var o=0;o<t.length;++o){var i=t[o],a=this.halfBonds.get(i).begin,s=this.halfBonds.get(i).end;if(s in n){var u=n[s],l=t.slice(u,o+1);e.push(l),o<t.length&&t.splice(u,o-u+1),r=!0;break}n[a]=o}r||e.push(t)}return e},i.prototype.halfBondAngle=function(t,e){var r=this.halfBonds.get(t),n=this.halfBonds.get(e);return Math.atan2(v.default.cross(r.dir,n.dir),v.default.dot(r.dir,n.dir))},i.prototype.loopIsConvex=function(t){var e=this;return t.every(function(t,r,n){return e.halfBondAngle(t,n[(r+1)%n.length])<=0})},i.prototype.loopIsInner=function(t){var e=this,r=2*Math.PI;return t.forEach(function(t,n,o){var i=o[(n+1)%o.length],a=e.halfBonds.get(i),s=e.halfBondAngle(t,i);r+=a.contra===t?Math.PI:s}),Math.abs(r)<Math.PI},i.prototype.findLoops=function(){var t=this,e=[],r=new m.default,n=void 0,i=void 0,a=void 0,u=void 0;return this.halfBonds.forEach(function(l,c){if(-1===l.loop)for(n=c,i=0,a=[];i<=t.halfBonds.size;n=t.halfBonds.get(n).next,++i){if(i>0&&n===c){var f=t.partitionLoop(a);f.forEach(function(n){t.loopIsInner(n)&&!t.loopHasSelfIntersections(n)?(u=Math.min.apply(Math,o(n)),t.loops.set(u,new s(n,t,t.loopIsConvex(n)))):u=-2,n.forEach(function(e){t.halfBonds.get(e).loop=u,r.add(t.halfBonds.get(e).bid)}),u>=0&&e.push(u)});break}a.push(n)}}),{newLoops:e,bondsToMark:Array.from(r)}},i.prototype.prepareLoopStructure=function(){this.initHalfBonds(),this.initNeighbors(),this.updateHalfBonds(Array.from(this.atoms.keys())),this.sortNeighbors(Array.from(this.atoms.keys())),this.findLoops()},i.prototype.atomAddToSGroup=function(t,e){T.default.addAtom(this.sgroups.get(t),e),this.atoms.get(e).sgs.add(t)},i.prototype.calcConn=function(t){for(var e=0,r=0;r<t.neighbors.length;++r){var n=this.halfBonds.get(t.neighbors[r]);switch(this.bonds.get(n.bid).type){case j.default.PATTERN.TYPE.SINGLE:e+=1;break;case j.default.PATTERN.TYPE.DOUBLE:e+=2;break;case j.default.PATTERN.TYPE.TRIPLE:e+=3;break;case j.default.PATTERN.TYPE.AROMATIC:return 1===t.neighbors.length?[-1,!0]:[t.neighbors.length,!0];default:return[-1,!1]}}return[e,!1]},i.prototype.calcImplicitHydrogen=function(t){var e=this.atoms.get(t),r=this.calcConn(e),n=f(r,2),o=n[0],i=n[1],a=o;if(e.badConn=!1,i)if("C"===e.label&&0===e.charge){if(3===o)return void(e.implicitH=-(0,w.radicalElectrons)(e.radical));if(2===o)return void(e.implicitH=1-(0,w.radicalElectrons)(e.radical))}else{if("O"===e.label&&0===e.charge||"N"===e.label&&0===e.charge&&3===o||"N"===e.label&&1===e.charge&&3===o||"S"===e.label&&0===e.charge&&3===o)return void(e.implicitH=0);e.hasImplicitH||a++}if(a<0||e.isQuery())return void(e.implicitH=0);if(e.explicitValence>=0){var s=x.default.map[e.label];e.implicitH=null!==s?e.explicitValence-e.calcValenceMinusHyd(a):0,e.implicitH<0&&(e.implicitH=0,e.badConn=!0)}else e.calcValence(a)},i.prototype.setImplicitHydrogen=function(t){var e=this;this.sgroups.forEach(function(t){"MRV_IMPLICIT_H"===t.data.fieldName&&(e.atoms.get(t.atoms[0]).hasImplicitH=!0)}),t?t.forEach(function(t){e.calcImplicitHydrogen(t)}):this.atoms.forEach(function(t,r){e.calcImplicitHydrogen(r)})},i.prototype.getComponents=function(){var t=this,e=this.findConnectedComponents(!0),r=[],n=null;this.rxnArrows.forEach(function(t){n=t.pp.x}),this.rxnPluses.forEach(function(t){r.push(t.pp.x)}),null!==n&&r.push(n),r.sort(function(t,e){return t-e});var o=[];e.forEach(function(e){for(var n=t.getCoordBoundingBox(e),i=v.default.lc2(n.min,.5,n.max,.5),a=0;i.x>r[a];)++a;o[a]=o[a]||new m.default,o[a]=o[a].union(e)});var i=[],a=[],s=[];return o.forEach(function(e){if(!e)return void i.push("");1===t.defineRxnFragmentTypeForAtomset(e,n)?a.push(e):s.push(e)}),{reactants:a,products:s}},i.prototype.defineRxnFragmentTypeForAtomset=function(t,e){var r=this.getCoordBoundingBox(t);return v.default.lc2(r.min,.5,r.max,.5).x<e?1:2},i.prototype.getBondFragment=function(t){var e=this.bonds.get(t).begin;return this.atoms.get(e).fragment},u.prototype.clone=function(){return new u(this)},l.prototype.clone=function(){return new l(this)},r.default=i,r.Atom=S.default,r.AtomList=A.default,r.Bond=j.default,r.SGroup=T.default,r.RGroup=k.default,r.RxnPlus=u,r.RxnArrow=l},{"../../util/box2abs":682,"../../util/pile":683,"../../util/pool":684,"../../util/vec2":686,"../element":520,"./atom":534,"./atomlist":535,"./bond":536,"./rgroup":538,"./sgforest":539,"./sgroup":540}],538:[function(t,e,r){"use strict";function n(t){t=t||{},this.frags=new i.default,this.resth=t.resth||!1,this.range=t.range||"",this.ifthen=t.ifthen||0}Object.defineProperty(r,"__esModule",{value:!0});var o=t("../../util/pile"),i=function(t){return t&&t.__esModule?t:{default:t}}(o);n.prototype.getAttrs=function(){return{resth:this.resth,range:this.range,ifthen:this.ifthen}},n.findRGroupByFragment=function(t,e){return t.find(function(t,r){return r.frags.has(e)})},n.prototype.clone=function(t){var e=new n(this);return this.frags.forEach(function(r){e.frags.add(t?t.get(r):r)}),e},r.default=n},{"../../util/pile":683}],539:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){this.parent=new a.default,this.children=new a.default,this.children.set(-1,[]),this.molecule=t}Object.defineProperty(r,"__esModule",{value:!0});var i=t("../../util/pool"),a=n(i),s=t("../../util/pile"),u=n(s);o.prototype.getSGroupsBFS=function(){for(var t=[],e=-1,r=[].slice.call(this.children.get(-1));r.length>0;)e=r.shift(),r=r.concat(this.children.get(e)),t.push(e);return t},o.prototype.getAtomSets=function(){var t=new Map;return this.molecule.sgroups.forEach(function(e,r){t.set(r,new u.default(e.atoms))}),t},o.prototype.getAtomSetRelations=function(t,e){var r=this,n=new Map,o=new Map,i=this.getAtomSets();i.delete(t),i.forEach(function(t,r){o.set(r,t.isSuperset(e)),n.set(r,e.isSuperset(t)&&!t.equals(e))});var a=Array.from(i.keys()).filter(function(t){return!!o.get(t)&&r.children.get(t).findIndex(function(t){return o.get(t)})<0});return{children:Array.from(i.keys()).filter(function(t){return n.get(t)&&!n.get(r.parent.get(t))}),parent:0===a.length?-1:a[0]}},o.prototype.getPathToRoot=function(t){for(var e=[],r=t;r>=0;r=this.parent.get(r))console.assert(e.indexOf(r)<0,"SGroupForest: loop detected"),e.push(r);return e},o.prototype.validate=function(){var t=this,e=this.getAtomSets();this.molecule.sgroups.forEach(function(e,r){t.getPathToRoot(r)});var r=!0;return this.parent.forEach(function(t,n){t>=0&&!e.get(t).isSuperset(e.get(n))&&(r=!1)}),this.children.forEach(function(n){for(var o=0;o<n.length;++o)for(var i=o+1;i<n.length;++i){var a=n[o],s=n[i],u=t.molecule.sgroups.get(a),l=t.molecule.sgroups.get(s);0!==e.get(a).intersection(e.get(s)).size&&"DAT"!==u.type&&"DAT"!==l.type&&(r=!1)}}),r},o.prototype.insert=function(t,e,r){var n=this;console.assert(!this.parent.has(t),"sgid already present in the forest"),console.assert(!this.children.has(t),"sgid already present in the forest"),console.assert(this.validate(),"s-group forest invalid");var o=new u.default(this.molecule.sgroups.get(t).atoms);if(!e||!r){var i=this.getAtomSetRelations(t,o);e=i.parent,r=i.children}return r.forEach(function(e){var r=n.children.get(n.parent.get(e)),o=r.indexOf(e);console.assert(o>=0&&r.indexOf(e,o+1)<0,"Assertion failed"),r.splice(o,1),n.parent.set(e,t)}),this.children.set(t,r),this.parent.set(t,e),this.children.get(e).push(t),console.assert(this.validate(),"s-group forest invalid"),{parent:e,children:r}},o.prototype.remove=function(t){var e=this;console.assert(this.parent.has(t),"sgid is not in the forest"),console.assert(this.children.has(t),"sgid is not in the forest"),console.assert(this.validate(),"s-group forest invalid");var r=this.parent.get(t);this.children.get(t).forEach(function(t){e.parent.set(t,r),e.children.get(r).push(t)});var n=this.children.get(r),o=n.indexOf(t);console.assert(o>=0&&n.indexOf(t,o+1)<0,"Assertion failed"),n.splice(o,1),this.children.delete(t),this.parent.delete(t),console.assert(this.validate(),"s-group forest invalid")},r.default=o},{"../../util/pile":683,"../../util/pool":684}],540:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){console.assert(t&&t in o.TYPES,"Invalid or unsupported s-group type"),this.type=t,this.id=-1,this.label=-1,this.bracketBox=null,this.bracketDir=new u.default(1,0),this.areas=[],this.highlight=!1,this.highlighting=null,this.selected=!1,this.selectionPlate=null,this.atoms=[],this.patoms=[],this.bonds=[],this.xBonds=[],this.neiAtoms=[],this.pp=null,this.data={mul:1,connectivity:"ht",name:"",subscript:"n",attached:!1,absolute:!0,showUnits:!1,nCharsToDisplay:-1,tagChar:"",daspPos:1,fieldType:"F",fieldName:"",fieldValue:"",units:"",query:"",queryOp:""}}Object.defineProperty(r,"__esModule",{value:!0});var i=t("../../util/box2abs"),a=n(i),s=t("../../util/vec2"),u=n(s),l=t("../../util/pile"),c=n(l),f=t("./atom"),d=n(f),p=t("./bond"),h=n(p);o.TYPES={MUL:1,SRU:2,SUP:3,DAT:4,GEN:5},o.prototype.getAttr=function(t){return this.data[t]},o.prototype.getAttrs=function(){var t=this,e={};return Object.keys(this.data).forEach(function(r){e[r]=t.data[r]}),e},o.prototype.setAttr=function(t,e){var r=this.data[t];return this.data[t]=e,r},o.prototype.checkAttr=function(t,e){return this.data[t]==e},o.filterAtoms=function(t,e){for(var r=[],n=0;n<t.length;++n){var o=t[n];"number"!=typeof e[o]?r.push(o):e[o]>=0?r.push(e[o]):r.push(-1)}return r},o.removeNegative=function(t){for(var e=[],r=0;r<t.length;++r)t[r]>=0&&e.push(t[r]);return e},o.filter=function(t,e,r){e.atoms=o.removeNegative(o.filterAtoms(e.atoms,r))},o.clone=function(t,e){var r=new o(t.type);return Object.keys(t.data).forEach(function(e){r.data[e]=t.data[e]}),r.atoms=t.atoms.map(function(t){return e.get(t)}),r.pp=t.pp,r.bracketBox=t.bracketBox,r.patoms=null,r.bonds=null,r.allAtoms=t.allAtoms,r},o.addAtom=function(t,e){t.atoms.push(e)},o.removeAtom=function(t,e){for(var r=0;r<t.atoms.length;++r)if(t.atoms[r]===e)return void t.atoms.splice(r,1);console.error("The atom is not found in the given s-group")},o.getCrossBonds=function(t,e,r,n){r.bonds.forEach(function(r,o){n.has(r.begin)&&n.has(r.end)?null!==t&&t.push(o):(n.has(r.begin)||n.has(r.end))&&null!==e&&e.push(o)})},o.bracketPos=function(t,e,r){var n=t.atoms;if(r&&2===r.length){var o=e.bonds.get(r[0]).getCenter(e),i=e.bonds.get(r[1]).getCenter(e);t.bracketDir=u.default.diff(i,o).normalized()}else t.bracketDir=new u.default(1,0);var s=t.bracketDir,l=null,c=[];n.forEach(function(t){var r=e.atoms.get(t),n=new u.default(r.pp),o=new u.default(.05*3,.05*3),i=new a.default(n,n).extend(o,o);c.push(i)}),c.forEach(function(t){var e=null;[t.p0.x,t.p1.x].forEach(function(r){[t.p0.y,t.p1.y].forEach(function(t){var n=new u.default(r,t),o=new u.default(u.default.dot(n,s),u.default.dot(n,s.rotateSC(1,0)));e=null===e?new a.default(o,o):e.include(o)})}),l=null===l?e:a.default.union(l,e)});var f=new u.default(.2,.4);null!==l&&(l=l.extend(f,f)),t.bracketBox=l},o.getBracketParameters=function(t,e,r,n,o,i){function a(t,e,r,n){this.c=t,this.d=e,this.n=e.rotateSC(1,0),this.w=r,this.h=n}var s=[];return e.length<2?function(){o=o||new u.default(1,0),i=i||o.rotateSC(1,0);var t=Math.min(.25,.3*n.sz().x),e=u.default.lc2(o,n.p0.x,i,.5*(n.p0.y+n.p1.y)),r=u.default.lc2(o,n.p1.x,i,.5*(n.p0.y+n.p1.y)),l=n.sz().y;s.push(new a(e,o.negated(),t,l),new a(r,o,t,l))}():2===e.length?function(){var r=t.bonds.get(e[0]),n=t.bonds.get(e[1]),o=r.getCenter(t),i=n.getCenter(t),l=u.default.diff(i,o).normalized(),c=l.negated();s.push(new a(o.addScaled(c,0),c,.25,1.5),new a(i.addScaled(l,0),l,.25,1.5))}():function(){for(var n=0;n<e.length;++n){var o=t.bonds.get(e[n]),i=o.getCenter(t),u=r.has(o.begin)?o.getDir(t):o.getDir(t).negated();s.push(new a(i,u,.2,1))}}(),s},o.getObjBBox=function(t,e){console.assert(0!=t.length,"Atom list is empty");for(var r=e.atoms.get(t[0]).pp,n=new a.default(r,r),o=1;o<t.length;++o){var i=t[o],s=e.atoms.get(i),u=s.pp;n=n.include(u)}return n},o.getAtoms=function(t,e){if(!e.allAtoms)return e.atoms;var r=[];return t.atoms.forEach(function(t,e){r.push(e)}),r},o.getBonds=function(t,e){var r=o.getAtoms(t,e),n=[];return t.bonds.forEach(function(t,e){r.indexOf(t.begin)>=0&&r.indexOf(t.end)>=0&&n.push(e)}),n},o.prepareMulForSaving=function(t,e){t.atoms.sort(function(t,e){return t-e}),t.atomSet=new c.default(t.atoms),t.parentAtomSet=new c.default(t.atomSet);var r=[],n=[];if(e.bonds.forEach(function(e,o){t.parentAtomSet.has(e.begin)&&t.parentAtomSet.has(e.end)?r.push(o):(t.parentAtomSet.has(e.begin)||t.parentAtomSet.has(e.end))&&n.push(o)}),0!==n.length&&2!==n.length)throw Error("Unsupported cross-bonds number");var o=-1,i=-1,a=null;if(2===n.length){var s=e.bonds.get(n[0]);o=t.parentAtomSet.has(s.begin)?s.begin:s.end;var u=e.bonds.get(n[1]);i=t.parentAtomSet.has(u.begin)?u.begin:u.end,a=u}for(var l=null,f=i,p=[],m=0;m<t.data.mul-1;m++)if(l={},t.atoms.forEach(function(r){var n=e.atoms.get(r),o=e.atoms.add(new d.default(n));p.push(o),t.atomSet.add(o),l[r]=o}),r.forEach(function(t){var r=e.bonds.get(t),n=new h.default(r);n.begin=l[n.begin],n.end=l[n.end],e.bonds.add(n)}),null!==a){var g=new h.default(a);g.begin=f,g.end=l[o],e.bonds.add(g),f=l[i]}if(f>=0){var v=e.bonds.get(n[1]);v.begin===i?v.begin=f:v.end=f}t.bonds=n,p.forEach(function(r){e.sGroupForest.getPathToRoot(t.id).reverse().forEach(function(t){e.atomAddToSGroup(t,r)})})},o.getMassCentre=function(t,e){for(var r=new u.default,n=0;n<e.length;++n)r=r.addScaled(t.atoms.get(e[n]).pp,1/e.length);return r},r.default=o},{"../../util/box2abs":682,"../../util/pile":683,"../../util/vec2":686,"./atom":534,"./bond":536}],541:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t,e,r,n,o){var c=e.molecule,p=t.molecule,h=p.getBondFragment(r),m=u(p,h),v=null,y=null,b=new g.default;return s(m.frag)&&s(c)?Promise.all([n.aromatizeStruct.dispatch(m.frag).then(function(t){return f.default.parse(t.struct)}),n.aromatizeStruct.dispatch(c).then(function(t){return f.default.parse(t.struct)})]).then(function(a){var s=l(a,2),c=s[0],d=s[1],p=i(t,c,m.bondMap),g={bid:e.bid,molecule:d},_=o(t,g,r);return y=_[1],b=_[0].mergeWith(p),v=u(t.molecule,h),n.dearomatizeStruct.dispatch(v.frag).then(function(t){return f.default.parse(t.struct)})}).then(function(e){e.bonds.forEach(function(t){if(t.type===d.Bond.PATTERN.TYPE.AROMATIC)throw Error("Bad dearomatize")});var r=a(t,e,v.bondMap);return b=r.mergeWith(b),[b,y]}).catch(function(n){return console.info(n.message),b.perform(t),o(t,e,r)}):(b=o(t,e,r),Promise.resolve(b))}function i(t,e,r){var n=new g.default;return e.bonds.forEach(function(e,o){e.type===d.Bond.PATTERN.TYPE.AROMATIC&&n.addOp(new h.default.BondAttr(r.get(o),"type",d.Bond.PATTERN.TYPE.AROMATIC).perform(t))}),n}function a(t,e,r){var n=new g.default;return e.bonds.forEach(function(e,o){n.addOp(new h.default.BondAttr(r.get(o),"type",e.type).perform(t))}),n}function s(t){0===t.loops.size&&t.prepareLoopStructure();var e=t.loops.find(function(t,e){return e.aromatic});return 0!==t.loops.size&&!e&&void 0!==t.loops.find(function(t,e){return e.dblBonds===e.hbs.length/2})}function u(t,e){var r=t.getFragmentIds(e),n=Array.from(r),o=t.clone(r),i=new Map;return o.bonds.forEach(function(e,r){i.set(r,t.findBondId(n[e.begin],n[e.end]))}),{frag:o,bondMap:i}}Object.defineProperty(r,"__esModule",{value:!0});var l=function(){function t(t,e){var r=[],n=!0,o=!1,i=void 0;try{for(var a,s=t[Symbol.iterator]();!(n=(a=s.next()).done)&&(r.push(a.value),!e||r.length!==e);n=!0);}catch(t){o=!0,i=t}finally{try{!n&&s.return&&s.return()}finally{if(o)throw i}}return r}return function(e,r){if(Array.isArray(e))return e;if(Symbol.iterator in Object(e))return t(e,r);throw new TypeError("Invalid attempt to destructure non-iterable instance")}}();r.fromAromaticTemplateOnBond=o;var c=t("../../chem/molfile"),f=n(c),d=t("../../chem/struct"),p=t("../shared/op"),h=n(p),m=t("../shared/action"),g=n(m)},{"../../chem/molfile":523,"../../chem/struct":537,"../shared/action":557,"../shared/op":560}],542:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t,e,r){r=Object.assign({},r);var n=new g.default;return r.fragment=n.addOp((new h.default.FragmentAdd).perform(t)).frid,n.addOp(new h.default.AtomAdd(r,e).perform(t)),n}function i(t,e){var r=new g.default,n=[],o=t.molecule.atoms.get(e).fragment;return(0,v.atomGetNeighbors)(t,e).forEach(function(e){r.addOp(new h.default.BondDelete(e.bid)),1===(0,v.atomGetDegree)(t,e.aid)&&((0,y.removeAtomFromSgroupIfNeeded)(r,t,e.aid)&&n.push(e.aid),r.addOp(new h.default.AtomDelete(e.aid)))}),(0,y.removeAtomFromSgroupIfNeeded)(r,t,e)&&n.push(e),r.addOp(new h.default.AtomDelete(e)),(0,y.removeSgroupIfNeeded)(r,t,n),r=r.perform(t),r.mergeWith((0,_.fromFragmentSplit)(t,o)),r}function a(t,e,r,n){var o=new g.default;return(Array.isArray(e)?e:[e]).forEach(function(t){Object.keys(d.Atom.attrlist).forEach(function(e){if(("attpnt"!==e||e in r)&&(e in r||n)){var i=e in r?r[e]:d.Atom.attrGetDefault(e);o.addOp(new h.default.AtomAttr(t,e,i))}}),!n&&"label"in r&&null!==r.label&&"L#"!==r.label&&!r.atomList&&o.addOp(new h.default.AtomAttr(t,"atomList",null))}),o.perform(t)}function s(t,e,r){if(e===r)return new g.default;var n=new g.default;u(n,t,e,r);var o=new g.default;(0,v.atomGetNeighbors)(t,e).forEach(function(e){var n=t.molecule.bonds.get(e.bid);if(r===n.begin||r===n.end)return void o.addOp(new h.default.BondDelete(e.bid));var i=n.begin===e.aid?e.aid:r,a=n.begin===e.aid?r:e.aid,s=t.molecule.findBondId(i,a);if(null===s)o.addOp(new h.default.BondAdd(i,a,n));else{var u=d.Bond.getAttrHash(n);Object.keys(u).forEach(function(t){o.addOp(new 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u=t("../../util/vec2"),l=n(u),c=t("../../util/pile"),f=n(c),d=t("../../chem/struct"),p=t("../shared/op"),h=n(p),m=t("../shared/action"),g=n(m),v=t("./utils"),y=t("./sgroup"),b=t("./rgroup")},{"../../chem/struct":537,"../../util/pile":683,"../../util/vec2":686,"../shared/action":557,"../shared/op":560,"./rgroup":551,"./sgroup":553,"./utils":555}],549:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t,e,r){var n=arguments.length>3&&void 0!==arguments[3]?arguments[3]:0,o=i(e),a=s.default.diff(r,o),u=new f.default,c=new Map,m=new Map,g={atoms:[],bonds:[]};if(e.atoms.forEach(function(e,i){m.has(e.fragment)||m.set(e.fragment,u.addOp((new l.default.FragmentAdd).perform(t)).frid);var a=Object.assign(e.clone(),{fragment:m.get(e.fragment)}),f=new l.default.AtomAdd(a,s.default.diff(e.pp,o).rotate(n).add(r)).perform(t);u.addOp(f),c.set(i,f.data.aid),g.atoms.push(f.data.aid)}),e.bonds.forEach(function(e){var r=new 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r&&(!t||r.ci.map!==t.map||r.ci.id!==t.id)&&(this.highlight(r.ci,!1),delete r.ci),t&&this.highlight(t,!0)&&(r.ci=t)};var j=["atoms","bonds","rxnArrows","rxnPluses","chiralFlags","frags","merge","rgroups","sgroups","sgroupData"];o.prototype.highlight=function(t,e){if(-1===j.indexOf(t.map))return!1;var r=this.render,n=null;if("merge"===t.map)return Object.keys(t.items).forEach(function(o){t.items[o].forEach(function(t){(n=r.ctab[o].get(t))&&n.setHighlight(e,r)})}),!0;if(!(n=r.ctab[t.map].get(t.id)))return!0;if("sgroups"===t.map&&"DAT"===n.item.type||"sgroupData"===t.map){var o=r.ctab.sgroups.get(t.id),i=r.ctab.sgroupData.get(t.id);o&&o.setHighlight(e,r),i&&i.setHighlight(e,r)}else n.setHighlight(e,r);return!0},o.prototype.update=function(t,e){!0===t?this.render.update(!0):(e||t.isDummy()||(this.historyStack.splice(this.historyPtr,33,t),this.historyStack.length>32&&this.historyStack.shift(),this.historyPtr=this.historyStack.length,this.event.change.dispatch(t)),this.render.update())},o.prototype.historySize=function(){return{undo:this.historyPtr,redo:this.historyStack.length-this.historyPtr}},o.prototype.undo=function(){if(0===this.historyPtr)throw new Error("Undo stack is empty");if(this.tool()&&this.tool().cancel&&this.tool().cancel(),this.selection(null),this._tool instanceof O.default.paste)return void this.event.change.dispatch();this.historyPtr--;var t=this.historyStack[this.historyPtr].perform(this.render.ctab);this.historyStack[this.historyPtr]=t,this.event.change.dispatch(t),this.render.update()},o.prototype.redo=function(){if(this.historyPtr===this.historyStack.length)throw new Error("Redo stack is empty");if(this.tool()&&this.tool().cancel&&this.tool().cancel(),this.selection(null),this._tool instanceof O.default.paste)return void this.event.change.dispatch();var t=this.historyStack[this.historyPtr].perform(this.render.ctab);this.historyStack[this.historyPtr]=t,this.historyPtr++,this.event.change.dispatch(t),this.render.update()},o.prototype.on=function(t,e){this.event[t].add(e)},o.prototype.findItem=function(t,r,n){var o=e._ui_editor?new p.default(this.render.page2obj(t)):new p.default(t.pageX,t.pageY).sub(l(this.render.clientArea));return w.default.item(this.render.ctab,o,r,n,this.render.options)},o.prototype.findMerge=function(t,e){return w.default.merge(this.render.ctab,t,e,this.render.options)},o.prototype.explicitSelected=function(){var t=this.selection()||{},e=E.reduce(function(e,r){return e[r]=t[r]?t[r].slice():[],e},{}),r=this.render.ctab.molecule;return e.bonds&&e.bonds.forEach(function(t){var n=r.bonds.get(t);e.atoms=e.atoms||[],e.atoms.indexOf(n.begin)<0&&e.atoms.push(n.begin),e.atoms.indexOf(n.end)<0&&e.atoms.push(n.end)}),e.atoms&&e.bonds&&r.bonds.forEach(function(t,r){!e.bonds.indexOf(r)<0&&e.atoms.indexOf(t.begin)>=0&&e.atoms.indexOf(t.end)>=0&&(e.bonds=e.bonds||[],e.bonds.push(r))}),e},o.prototype.structSelected=function(){var t=this.render.ctab.molecule,e=this.explicitSelected(),r=t.clone(new m.default(e.atoms),new m.default(e.bonds),!0);return t.rxnArrows.forEach(function(t,n){-1!==e.rxnArrows.indexOf(n)&&r.rxnArrows.add(t.clone())}),t.rxnPluses.forEach(function(t,n){-1!==e.rxnPluses.indexOf(n)&&r.rxnPluses.add(t.clone())}),r.isChiral=t.isChiral,r.isReaction=t.isReaction&&(r.rxnArrows.size||r.rxnPluses.size),r},o.prototype.alignDescriptors=function(){this.selection(null);var t=(0,_.fromDescriptorsAlign)(this.render.ctab);this.update(t),this.render.update(!0)},r.default=o}).call(this,"undefined"!=typeof global?global:"undefined"!=typeof self?self:"undefined"!=typeof window?window:{})},{"../chem/struct":537,"../render":586,"../util/pile":683,"../util/vec2":686,"./actions/basic":543,"./shared/closest":558,"./tool":572,subscription:510}],557:[function(t,e,r){"use strict";function n(){this.operations=[]}Object.defineProperty(r,"__esModule",{value:!0}),n.prototype.addOp=function(t,e){return e&&t.isDummy(e)||this.operations.push(t),t},n.prototype.mergeWith=function(t){return this.operations=this.operations.concat(t.operations),this},n.prototype.perform=function(t){var e=new n;return this.operations.forEach(function(r){e.addOp(r.perform(t))}),e.operations.reverse(),e},n.prototype.isDummy=function(t){return void 0===this.operations.find(function(e){return!t||!e.isDummy(t)})},r.default=n},{}],558:[function(t,e,r){"use strict";function n(t,e,r,n){var o=null,i=g,a=r&&"atoms"===r.map?r.id:null;return n=n||i,n=Math.min(n,i),t.atoms.forEach(function(t,r){if(r!==a){var i=m.default.dist(e,t.a.pp);i<n&&(o=r,n=i)}}),null!==o?{id:o,dist:n}:null}function o(t,e,r,n,o){var i=null,a=null,s=.8*g,u=r&&"bonds"===r.map?r.id:null;n=n||s,n=Math.min(n,s);var l=n;return t.bonds.forEach(function(r,n){if(n!==u){var o=t.atoms.get(r.b.begin).a.pp,i=t.atoms.get(r.b.end).a.pp,s=m.default.lc2(o,.5,i,.5),c=m.default.dist(e,s);c<l&&(l=c,a=n)}}),t.bonds.forEach(function(r,o){if(o!==u){var a=t.molecule.halfBonds.get(r.b.hb1),s=a.dir,l=a.norm,c=t.atoms.get(r.b.begin).a.pp,f=t.atoms.get(r.b.end).a.pp;if(m.default.dot(e.sub(c),s)*m.default.dot(e.sub(f),s)<0){var d=Math.abs(m.default.dot(e.sub(c),l));d<n&&(i=o,n=d)}}}),null!==a?{id:a,dist:l}:null!==i&&n>g*o?{id:i,dist:n}:null}function i(t,e){var r,n=null;return t.chiralFlags.forEach(function(t,o){var i=t.pp;if(!(Math.abs(e.x-i.x)>=1)){var a=Math.abs(e.y-i.y);a<.3&&(!n||a<r)&&(r=a,n={id:o,dist:r})}}),n}function a(t,e){var r=null,n=null;return t.sgroupData.forEach(function(t,o){if("DAT"!==t.sgroup.type)throw new Error("Data group expected");if("MRV_IMPLICIT_H"!==t.sgroup.data.fieldName){var i=t.sgroup.dataArea,a=i.p0.y<e.y&&i.p1.y>e.y&&i.p0.x<e.x&&i.p1.x>e.x,s=Math.min(Math.abs(i.p0.x-e.x),Math.abs(i.p1.x-e.x));a&&(null===n||s<r)&&(n={id:o,dist:s},r=s)}}),n}function s(t,e,r,i,a){i=Math.min(i||g,g);var s=t.molecule,u=n(t,e,r,i);if(u)return{id:s.atoms.get(u.id).fragment,dist:u.dist};var l=o(t,e,r,i,a);if(l){var c=s.bonds.get(l.id).begin;return{id:s.atoms.get(c).fragment,dist:l.dist}}return null}function u(t,e,r,n){n=Math.min(n||g,g);var o=null;return t.rgroups.forEach(function(t,i){if(i!==r&&t.labelBox&&t.labelBox.contains(e,.5)){var a=m.default.dist(t.labelBox.centre(),e);(!o||a<n)&&(n=a,o={id:i,dist:n})}}),o}function l(t,e){var r=null,n=null;return t.rxnArrows.forEach(function(t,o){var i=t.item.pp;if(!(Math.abs(e.x-i.x)>=1)){var a=Math.abs(e.y-i.y);a<.3&&(!n||a<r)&&(r=a,n={id:o,dist:r})}}),n}function c(t,e){var r=null,n=null;return t.rxnPluses.forEach(function(t,o){var i=t.item.pp,a=Math.max(Math.abs(e.x-i.x),Math.abs(e.y-i.y));a<.3&&(!n||a<r)&&(r=a,n={id:o,dist:r})}),n}function f(t,e){var r=null,n=g;return t.molecule.sgroups.forEach(function(t,o){var i=t.bracketDir,a=i.rotateSC(1,0),s=new m.default(m.default.dot(e,i),m.default.dot(e,a));t.areas.forEach(function(t){var e=t.p0.y<s.y&&t.p1.y>s.y&&t.p0.x<s.x&&t.p1.x>s.x,i=Math.min(Math.abs(t.p0.x-s.x),Math.abs(t.p1.x-s.x));e&&(null===r||i<n)&&(r=o,n=i)})}),null!==r?{id:r,dist:n}:null}function d(t,e,r,n,o){return r=r||Object.keys(v),r.reduce(function(r,i){var a=r?r.dist:null,s=v[i](t,e,n,a,o);return null!==s&&(null===r||s.dist<r.dist)?{map:i,id:s.id,dist:s.dist}:r},null)}function p(t,e){var r=arguments.length>2&&void 0!==arguments[2]?arguments[2]:["atoms","bonds"],n=arguments[3],o={atoms:new Map,bonds:new Map},i=t.molecule;e.atoms.forEach(function(t){o.atoms.set(t,i.atoms.get(t).pp)}),e.bonds.forEach(function(t){var 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e=this,r=t.molecule,n={};this.data.atom&&Object.keys(this.data.atom).forEach(function(t){n[t]=e.data.atom[t]}),n.label=n.label||"C","number"!=typeof this.data.aid?this.data.aid=r.atoms.add(new Z.Atom(n)):r.atoms.set(this.data.aid,new Z.Atom(n));var o=new Q.ReAtom(r.atoms.get(this.data.aid));o.component=t.connectedComponents.add(new X.default([this.data.aid])),t.atoms.set(this.data.aid,o),t.markAtom(this.data.aid,1),r.atomSetPos(this.data.aid,new q.default(this.data.pos));var i=r.rxnArrows.get(0);if(i){r.atoms.get(this.data.aid).rxnFragmentType=r.defineRxnFragmentTypeForAtomset(new X.default([this.data.aid]),i.pp.x)}},this.invert=function(){var t=new s;return t.data=this.data,t}}function s(t){this.data={aid:t,atom:null,pos:null},this.execute=function(t){var e=t.molecule;this.data.atom||(this.data.atom=e.atoms.get(this.data.aid),this.data.pos=this.data.atom.pp);var r=t.atoms.get(this.data.aid),n=t.connectedComponents.get(r.component);n.delete(this.data.aid),0===n.size&&t.connectedComponents.delete(r.component),t.clearVisel(r.visel),t.atoms.delete(this.data.aid),t.markItemRemoved(),e.atoms.delete(this.data.aid)},this.invert=function(){var t=new a;return t.data=this.data,t}}function u(t,e,r){this.data={aid:t,attribute:e,value:r},this.data2=null,this.execute=function(t){var e=t.molecule.atoms.get(this.data.aid);this.data2||(this.data2={aid:this.data.aid,attribute:this.data.attribute,value:e[this.data.attribute]}),e[this.data.attribute]=this.data.value,z(t,this.data.aid)},this._isDummy=function(t){return t.molecule.atoms.get(this.data.aid)[this.data.attribute]===this.data.value},this.invert=function(){var t=new u;return t.data=this.data2,t.data2=this.data,t}}function l(t,e,r){this.data={aid:t,d:e,noinvalidate:r},this.execute=function(t){var e=t.molecule,r=this.data.aid,n=this.data.d;e.atoms.get(r).pp.add_(n),t.atoms.get(r).visel.translate(Y.default.obj2scaled(n,t.render.options)),this.data.d=n.negated(),this.data.noinvalidate||z(t,r,1)},this._isDummy=function(){return 0===this.data.d.x&&0===this.data.d.y},this.invert=function(){var t=new l;return t.data=this.data,t}}function c(t,e){this.data={bid:t,d:e},this.execute=function(t){t.bonds.get(this.data.bid).visel.translate(Y.default.obj2scaled(this.data.d,t.render.options)),this.data.d=this.data.d.negated()},this.invert=function(){var t=new c;return t.data=this.data,t}}function f(t,e){this.data={id:t,d:e},this.execute=function(t){t.reloops.get(this.data.id)&&t.reloops.get(this.data.id).visel&&t.reloops.get(this.data.id).visel.translate(Y.default.obj2scaled(this.data.d,t.render.options)),this.data.d=this.data.d.negated()},this.invert=function(){var t=new f;return t.data=this.data,t}}function d(t,e){this.type="OpSGroupAtomAdd",this.data={sgid:t,aid:e},this.execute=function(t){var e=t.molecule,r=this.data.aid,n=this.data.sgid,o=e.atoms.get(r);if(e.sgroups.get(n).atoms.indexOf(r)>=0)throw new Error("The same atom cannot be added to an S-group more than once");if(!o)throw new Error("OpSGroupAtomAdd: Atom "+r+" not found");e.atomAddToSGroup(n,r),z(t,r)},this.invert=function(){var t=new p;return t.data=this.data,t}}function p(t,e){this.type="OpSGroupAtomRemove",this.data={sgid:t,aid:e},this.execute=function(t){var e=this.data.aid,r=this.data.sgid,n=t.molecule,o=n.atoms.get(e),i=n.sgroups.get(r);Z.SGroup.removeAtom(i,e),o.sgs.delete(r),z(t,e)},this.invert=function(){var t=new d;return t.data=this.data,t}}function h(t,e,r){this.type="OpSGroupAttr",this.data={sgid:t,attr:e,value:r},this.execute=function(t){var e=t.molecule,r=this.data.sgid,n=e.sgroups.get(r);"DAT"===n.type&&t.sgroupData.has(r)&&(t.clearVisel(t.sgroupData.get(r).visel),t.sgroupData.delete(r)),this.data.value=n.setAttr(this.data.attr,this.data.value)},this.invert=function(){var t=new h;return t.data=this.data,t}}function m(t,e,r){this.type="OpSGroupCreate",this.data={sgid:t,type:e,pp:r},this.execute=function(t){var e=t.molecule,r=new Z.SGroup(this.data.type),n=this.data.sgid;r.id=n,e.sgroups.set(n,r),this.data.pp&&(e.sgroups.get(n).pp=new q.default(this.data.pp)),t.sgroups.set(n,new Q.ReSGroup(e.sgroups.get(n))),this.data.sgid=n},this.invert=function(){var t=new g;return t.data=this.data,t}}function g(t){this.type="OpSGroupDelete",this.data={sgid:t},this.execute=function(t){var e=t.molecule,r=this.data.sgid,n=t.sgroups.get(r);if(this.data.type=n.item.type,this.data.pp=n.item.pp,"DAT"===n.item.type&&t.sgroupData.has(r)&&(t.clearVisel(t.sgroupData.get(r).visel),t.sgroupData.delete(r)),t.clearVisel(n.visel),0!==n.item.atoms.length)throw new Error("S-Group not empty!");t.sgroups.delete(r),e.sgroups.delete(r)},this.invert=function(){var t=new m;return t.data=this.data,t}}function v(t,e,r){this.type="OpSGroupAddToHierarchy",this.data={sgid:t,parent:e,children:r},this.execute=function(t){var n=t.molecule,o=this.data.sgid,i=n.sGroupForest.insert(o,e,r);this.data.parent=i.parent,this.data.children=i.children},this.invert=function(){var t=new y;return t.data=this.data,t}}function y(t){this.type="OpSGroupRemoveFromHierarchy",this.data={sgid:t},this.execute=function(t){var e=t.molecule,r=this.data.sgid;this.data.parent=e.sGroupForest.parent.get(r),this.data.children=e.sGroupForest.children.get(r),e.sGroupForest.remove(r)},this.invert=function(){var t=new v;return 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e=t.molecule.rgroups.get(this.data.rgid);this.data2||(this.data2={rgid:this.data.rgid,attribute:this.data.attribute,value:e[this.data.attribute]}),e[this.data.attribute]=this.data.value,U(t,"rgroups",this.data.rgid)},this._isDummy=function(t){return t.molecule.rgroups.get(this.data.rgid)[this.data.attribute]===this.data.value},this.invert=function(){var t=new O;return t.data=this.data2,t.data2=this.data,t}}function A(t,e,r){this.type="OpAddOrDeleteRGFragment",this.rgid_new=t,this.rg_new=r,this.rgid_old=null,this.rg_old=null,this.frid=e,this.execute=function(t){var e=t.molecule;if(this.rgid_old=this.rgid_old||Z.RGroup.findRGroupByFragment(e.rgroups,this.frid),this.rg_old=this.rgid_old?e.rgroups.get(this.rgid_old):null,this.rg_old&&(this.rg_old.frags.delete(this.frid),t.clearVisel(t.rgroups.get(this.rgid_old).visel),0===this.rg_old.frags.size?(t.rgroups.delete(this.rgid_old),e.rgroups.delete(this.rgid_old),t.markItemRemoved()):t.markItem("rgroups",this.rgid_old,1)),this.rgid_new){var r=e.rgroups.get(this.rgid_new);r?t.markItem("rgroups",this.rgid_new,1):(r=this.rg_new||new Z.RGroup,e.rgroups.set(this.rgid_new,r),t.rgroups.set(this.rgid_new,new Q.ReRGroup(r))),r.frags.add(this.frid)}},this.invert=function(){return new A(this.rgid_old,this.frid,this.rg_old)}}function E(t,e){var r=arguments.length>2&&void 0!==arguments[2]?arguments[2]:[];this.type="OpUpdateIfThenValues",this.rgid_new=t,this.rgid_old=e,this.ifThenHistory=new Map,this.execute=function(t){var e=this,n=t.molecule;n.rgroups.forEach(function(t,o){t.ifthen!==e.rgid_old||r.includes(o)||(t.ifthen=e.rgid_new,e.ifThenHistory.set(o,e.rgid_old),n.rgroups.set(o,t))})},this.invert=function(){return new j(this.rgid_new,this.rgid_old,this.ifThenHistory)}}function j(t,e,r){this.type="OpRestoreIfThenValues",this.rgid_new=t,this.rgid_old=e,this.ifThenHistory=r||new Map,this.execute=function(t){var e=t.molecule;this.ifThenHistory.forEach(function(t,r){var 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e=t.molecule;this.data.pos||(this.data.pos=e.rxnArrows.get(this.data.arid).pp),t.markItemRemoved(),t.clearVisel(t.rxnArrows.get(this.data.arid).visel),t.rxnArrows.delete(this.data.arid),e.rxnArrows.delete(this.data.arid),e.atoms.forEach(function(t){t.rxnFragmentType=-1})},this.invert=function(){var t=new P;return t.data=this.data,t}}function C(t,e,r){this.data={id:t,d:e,noinvalidate:r},this.execute=function(t){var e=t.molecule,r=this.data.id,n=this.data.d;e.rxnArrows.get(r).pp.add_(n),t.rxnArrows.get(r).visel.translate(Y.default.obj2scaled(n,t.render.options)),this.data.d=n.negated(),this.data.noinvalidate||U(t,"rxnArrows",r,1)},this.invert=function(){var t=new C;return t.data=this.data,t}}function k(t){this.data={plid:null,pos:t},this.execute=function(t){var e=t.molecule;"number"!=typeof this.data.plid?this.data.plid=e.rxnPluses.add(new Z.RxnPlus):e.rxnPluses.set(this.data.plid,new Z.RxnPlus),t.rxnPluses.set(this.data.plid,new 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r=this.editor.findItem(t,["atoms"]);r&&"atoms"===r.map&&(this.editor.hover(null),this.dragCtx={item:r,xy0:e.page2obj(t)})},o.prototype.mousemove=function(t){var e=this.editor.render;if("dragCtx"in this){var r=this.editor.findItem(t,["atoms"],this.dragCtx.item),n=e.ctab.molecule.atoms;r&&"atoms"===r.map&&i(this.rcs,this.dragCtx.item.id,r.id)?(this.editor.hover(r),this.updateLine(n.get(this.dragCtx.item.id).pp,n.get(r.id).pp)):(this.editor.hover(null),this.updateLine(n.get(this.dragCtx.item.id).pp,e.page2obj(t)))}else this.editor.hover(this.editor.findItem(t,["atoms"]))},o.prototype.updateLine=function(t,e){if(this.line&&(this.line.remove(),this.line=null),t&&e){var r=this.editor.render;this.line=f.default.selectionLine(r.paper,s.default.obj2scaled(t,r.options).add(r.options.offset),s.default.obj2scaled(e,r.options).add(r.options.offset),r.options)}},o.prototype.mouseup=function(t){var e=this;if("dragCtx"in this){var r=this.editor.render,n=this.editor.findItem(t,["atoms"],this.dragCtx.item);if(n&&"atoms"===n.map&&i(this.rcs,this.dragCtx.item.id,n.id)){var o=new l.default,a=r.ctab.molecule.atoms,s=a.get(this.dragCtx.item.id),u=a.get(n.id),c=s.aam,f=u.aam;if(!c||c!==f){if((c&&c!==f||!c&&f)&&a.forEach(function(t,n){n!==e.dragCtx.item.id&&(c&&t.aam===c||f&&t.aam===f)&&o.mergeWith((0,d.fromAtomsAttrs)(r.ctab,n,{aam:0}))}),c)o.mergeWith((0,d.fromAtomsAttrs)(r.ctab,n.id,{aam:c}));else{var p=0;a.forEach(function(t){p=Math.max(p,t.aam||0)}),o.mergeWith((0,d.fromAtomsAttrs)(r.ctab,this.dragCtx.item.id,{aam:p+1})),o.mergeWith((0,d.fromAtomsAttrs)(r.ctab,n.id,{aam:p+1}))}this.editor.update(o)}}this.updateLine(null),delete this.dragCtx}this.editor.hover(null)},r.default=o},{"../../render/draw":585,"../../util/scale":685,"../actions/atom":542,"../shared/action":557}],576:[function(t,e,r){"use strict";function n(t){if(!(this instanceof n))return new n(t);this.editor=t,this.editor.selection(null)}Object.defineProperty(r,"__esModule",{value:!0});var o=t("../actions/reaction"),i=t("../actions/fragment");n.prototype.mousedown=function(t){var e=this.editor.render,r=this.editor.findItem(t,["rxnPluses"]);r&&"rxnPluses"===r.map&&(this.editor.hover(null),this.editor.selection({rxnPluses:[r.id]}),this.dragCtx={xy0:e.page2obj(t)})},n.prototype.mousemove=function(t){var e=this.editor.render;"dragCtx"in this?(this.dragCtx.action&&this.dragCtx.action.perform(e.ctab),this.dragCtx.action=(0,i.fromMultipleMove)(e.ctab,this.editor.selection()||{},e.page2obj(t).sub(this.dragCtx.xy0)),this.editor.update(this.dragCtx.action,!0)):this.editor.hover(this.editor.findItem(t,["rxnPluses"]))},n.prototype.mouseup=function(){this.dragCtx&&(this.editor.update(this.dragCtx.action),delete this.dragCtx)},n.prototype.click=function(t){var e=this.editor.render;this.editor.update((0,o.fromPlusAddition)(e.ctab,e.page2obj(t)))},r.default=n},{"../actions/fragment":548,"../actions/reaction":550}],577:[function(t,e,r){"use strict";function n(t){if(!(this instanceof n))return new n(t);this.editor=t,this.editor.selection(null)}Object.defineProperty(r,"__esModule",{value:!0});var o=t("../shared/action"),i=function(t){return t&&t.__esModule?t:{default:t}}(o),a=t("../actions/atom");n.prototype.mousemove=function(t){var e=this.editor.findItem(t,["atoms"]);e&&"atoms"===e.map?this.editor.hover(this.editor.render.ctab.molecule.atoms.get(e.id).aam?e:null):this.editor.hover(null)},n.prototype.mouseup=function(t){var e=this,r=this.editor.findItem(t,["atoms"]),n=this.editor.render.ctab.molecule.atoms;if(r&&"atoms"===r.map&&n.get(r.id).aam){var o=new i.default,s=n.get(r.id).aam;n.forEach(function(t,r){t.aam===s&&o.mergeWith((0,a.fromAtomsAttrs)(e.editor.render.ctab,r,{aam:0}))}),this.editor.update(o)}this.editor.hover(null)},r.default=n},{"../actions/atom":542,"../shared/action":557}],578:[function(t,e,r){"use strict";function n(t){if(!(this instanceof n))return t.selection(null),new n(t);this.editor=t}function o(t,e,r){var n=t.render.ctab.molecule,o=e||0===e?n.atoms.get(e):null,s=o?o.rglabel:0,u=o?o.label:"R#",l=t.event.elementEdit.dispatch({label:"R#",rglabel:s,fragId:o?o.fragment:null});Promise.resolve(l).then(function(n){n=Object.assign({},i.Atom.attrlist,n),!e&&0!==e&&n.rglabel?t.update((0,a.fromAtomAddition)(t.render.ctab,r,n)):s!==n.rglabel&&(n.aam=o.aam,n.attpnt=o.attpnt,n.rglabel||"R#"===u||(n.label=u),t.update((0,a.fromAtomsAttrs)(t.render.ctab,e,n)))}).catch(function(){return null})}Object.defineProperty(r,"__esModule",{value:!0});var i=t("../../chem/struct"),a=t("../actions/atom");n.prototype.mousemove=function(t){this.editor.hover(this.editor.findItem(t,["atoms"]))},n.prototype.click=function(t){var e=this.editor.render,r=this.editor.findItem(t,["atoms"]);return r?"atoms"!==r.map||(this.editor.hover(null),o(this.editor,r.id),!0):(this.editor.hover(null),o(this.editor,null,e.page2obj(t)),!0)},r.default=n},{"../../chem/struct":537,"../actions/atom":542}],579:[function(t,e,r){"use strict";function n(t){if(!(this instanceof n))return t.selection(null),new n(t);this.editor=t}Object.defineProperty(r,"__esModule",{value:!0});var o=t("../../chem/struct"),i=t("../actions/rgroup");n.prototype.mousemove=function(t){this.editor.hover(this.editor.findItem(t,["frags","rgroups"]))},n.prototype.click=function(t){var e=this.editor,r=e.render.ctab.molecule,n=e.findItem(t,["frags","rgroups"]);if(!n)return!0;this.editor.hover(null);var a="rgroups"===n.map?n.id:o.RGroup.findRGroupByFragment(r.rgroups,n.id),s=Object.assign({label:a},"frags"===n.map?{fragId:n.id}:r.rgroups.get(n.id)),u=e.event.rgroupEdit.dispatch(s);return Promise.resolve(u).then(function(t){var r=e.render.ctab,a=null;if("rgroups"!==n.map){var s=o.RGroup.findRGroupByFragment(r.molecule.rgroups,n.id);a=(0,i.fromRGroupFragment)(r,t.label,n.id).mergeWith((0,i.fromUpdateIfThen)(r,t.label,s))}else a=(0,i.fromRGroupAttrs)(r,n.id,t);e.update(a)}).catch(function(){return null}),!0},n.prototype.cancel=function(){this.editor.hover(null)},r.default=n},{"../../chem/struct":537,"../actions/rgroup":551}],580:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t,e){if(!(this instanceof o)){if(!e)return new o(t);var r=t.render.ctab,n=t.selection(),i=n&&n.bonds&&1===Object.keys(n).length&&1===n.bonds.length,a=i?(0,l.fromBondAlign)(r,n.bonds[0],e):(0,l.fromFlip)(r,n,e);return t.update(a),null}this.editor=t,t.selection()&&t.selection().atoms||this.editor.selection(null)}Object.defineProperty(r,"__esModule",{value:!0});var i=t("../../util/vec2"),a=n(i),s=t("../shared/utils"),u=n(s),l=t("../actions/rotate"),c=t("../actions/closely-fusing");o.prototype.mousedown=function(t){var e=new a.default,r=this.editor.selection(),n=this.editor.render,o=n.ctab.molecule;if(r&&r.atoms){console.assert(r.atoms.length>0);var i=null,s=!1;r.atoms.forEach(function(t){var n=o.atoms.get(t);e.add_(n.pp),s||n.neighbors.find(function(e){var n=o.halfBonds.get(e);if(-1===r.atoms.indexOf(n.end)){if(n.loop>=0){if(!o.atoms.get(t).neighbors.find(function(t){var e=o.halfBonds.get(t);return e.loop>=0&&-1!==r.atoms.indexOf(e.end)}))return s=!0,!0}if(null==i)i=t;else if(i!==t)return s=!0,!0}return!1})}),e=s||null===i?e.scaled(1/r.atoms.length):o.atoms.get(i).pp}else o.atoms.forEach(function(t){e.add_(t.pp)}),e=e.scaled(1/o.atoms.size);return 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o=this.lassoHelper.end();e.selection(t.shiftKey?a(o,e.selection()):o)}else this.lassoHelper.fragment&&(t.shiftKey||e.selection(null));return this.editor.event.message.dispatch({info:!1}),!0},o.prototype.dblclick=function(t){var e=this.editor,r=this.editor.render,n=this.editor.findItem(t,["atoms","bonds","sgroups","sgroupData"]);if(!n)return!0;var o=r.ctab.molecule;if("atoms"===n.map){this.editor.selection(i(n));var a=o.atoms.get(n.id),s=e.event.elementEdit.dispatch(a);Promise.resolve(s).then(function(t){e.update((0,v.fromAtomsAttrs)(r.ctab,n.id,t))}).catch(function(){return null})}else if("bonds"===n.map){this.editor.selection(i(n));var u=r.ctab.bonds.get(n.id).b,l=e.event.bondEdit.dispatch(u);Promise.resolve(l).then(function(t){e.update((0,y.fromBondsAttrs)(r.ctab,n.id,t))}).catch(function(){return 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n=t.render.ctab.molecule.sgroups,a=t.selection().atoms,s=n.find(function(t,e){return(0,m.default)(e.atoms,a)});return i(t,void 0!==s?s:null,e),null}this.editor=t,this.type=e,this.lassoHelper=new x.default(1,t),this.editor.selection(null)}function i(t,e,r){var n=t.render.ctab,o=n.molecule,i=t.selection()||{},l=null!==e?o.sgroups.get(e):null,c=l?l.type:r,f="DAT"===c?"sdataEdit":"sgroupEdit";if(!i.atoms&&!i.bonds&&!l)return void console.info("There is no selection or sgroup");var d=null;l?(d=l.getAttrs(),d.context=a(n,l.atoms)):d={context:s(n,i)};var h=t.event[f].dispatch({type:c,attrs:d});Promise.resolve(h).then(function(r){if("DAT"!==r.type&&p(o,i.atoms||[]))t.event.message.dispatch({error:"Partial S-group overlapping is not allowed."});else{if(!(l||"DAT"===r.type||i.atoms&&0!==i.atoms.length))return;if(l&&l.getAttrs().context===r.attrs.context){var a=(0,w.fromSeveralSgroupAddition)(n,r.type,l.atoms,r.attrs).mergeWith((0,w.fromSgroupDeletion)(n,e));return t.update(a),void 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r=this,n=Array.isArray(t)?Array.from(t):[t],o=new p.default;n.length>0;){var i=n.pop();o.add(i);var a=this.atoms.get(i);a.component>=0&&e.add(a.component),a.a.neighbors.forEach(function(t){var e=r.molecule.halfBonds.get(t).end;o.has(e)||n.push(e)})}return o},o.prototype.addConnectedComponent=function(t){var e=this,r=this.connectedComponents.add(t),n=new p.default,o=this.getConnectedComponent(Array.from(t),n);n.delete(r);var i=-1;return o.forEach(function(t){var n=e.atoms.get(t);n.component=r,-1!==n.a.rxnFragmentType&&(i=n.a.rxnFragmentType)}),this.ccFragmentType.set(r,i),r},o.prototype.removeConnectedComponent=function(t){var e=this;return this.connectedComponents.get(t).forEach(function(t){e.atoms.get(t).component=-1}),this.connectedComponents.delete(t)},o.prototype.assignConnectedComponents=function(){var t=this;this.atoms.forEach(function(e,r){if(!(e.component>=0)){var n=new 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n=this[t+"Changed"],o=n.has(e)?Math.max(r,n.get(e)):r;n.set(e,o),this[t].has(e)&&this.clearVisel(this[t].get(e).visel)},o.prototype.clearVisel=function(t){t.paths.forEach(function(t){t.remove()}),t.clear()},o.prototype.eachItem=function(t){var e=this;Object.keys(o.maps).forEach(function(r){e[r].forEach(t)})},o.prototype.getVBoxObj=function(t){var e=this;t=t||{},i(t)&&Object.keys(o.maps).forEach(function(r){t[r]=Array.from(e[r].keys())});var r=null;return Object.keys(o.maps).forEach(function(n){t[n]&&t[n].forEach(function(t){var o=e[n].get(t).getVBoxObj(e.render);o&&(r=r?l.default.union(r,o):o.clone())})}),r=r||new l.default(0,0,0,0)},o.prototype.translate=function(t){this.eachItem(function(e){return e.visel.translate(t)})},o.prototype.scale=function(t){this.eachItem(function(e){return s(e.visel,t)})},o.prototype.clearVisels=function(){var t=this;this.eachItem(function(e){return t.clearVisel(e.visel)})},o.prototype.update=function(t){var e=this;t=t||!this.initialized,Object.keys(o.maps).forEach(function(r){var n=e[r+"Changed"];t?e[r].forEach(function(t,e){return n.set(e,1)}):n.forEach(function(t,o){e[r].has(o)||n.delete(o)})}),this.atomsChanged.forEach(function(t,r){return e.connectedComponentRemoveAtom(r)}),this.frags.filter(function(t,r){return!r.calcBBox(e.render.ctab,t,e.render)}).forEach(function(t,r){e.clearVisel(t.visel),e.frags.delete(r),e.molecule.frags.delete(r)}),Object.keys(o.maps).forEach(function(t){var r=e[t+"Changed"];r.forEach(function(n,o){e.clearVisel(e[t].get(o).visel),e.structChanged|=r.get(o)>0})}),this.sgroups.forEach(function(t){e.clearVisel(t.visel),t.highlighting=null,t.selectionPlate=null}),this.frags.forEach(function(t){e.clearVisel(t.visel)}),this.rgroups.forEach(function(t){e.clearVisel(t.visel)}),t&&(this.clearConnectedComponents(),this.molecule.initHalfBonds(),this.molecule.initNeighbors());var r=Array.from(this.atomsChanged.keys());this.molecule.updateHalfBonds(r),this.molecule.sortNeighbors(r),this.assignConnectedComponents(),this.initialized=!0,this.verifyLoops();var n=t||this.structChanged;return n&&this.updateLoops(),this.setImplicitHydrogen(),this.showLabels(),this.showBonds(),n&&this.showLoops(),this.showReactionSymbols(),this.showSGroups(),this.showFragments(),this.showRGroups(),this.showChiralFlags(),this.clearMarks(),!0},o.prototype.updateLoops=function(){var t=this;this.reloops.forEach(function(e){t.clearVisel(e.visel)});var e=this.molecule.findLoops();e.bondsToMark.forEach(function(e){t.markBond(e,1)}),e.newLoops.forEach(function(e){t.reloops.set(e,new F.default(t.molecule.loops.get(e)))})},o.prototype.showLoops=function(){var t=this,e=this.render.options;this.reloops.forEach(function(r,n){r.show(t,n,e)})},o.prototype.showReactionSymbols=function(){var t=this,e=this.render.options;this.rxnArrowsChanged.forEach(function(r,n){t.rxnArrows.get(n).show(t,n,e)}),this.rxnPlusesChanged.forEach(function(r,n){t.rxnPluses.get(n).show(t,n,e)})},o.prototype.showSGroups=function(){var t=this,e=this.render.options;this.molecule.sGroupForest.getSGroupsBFS().reverse().forEach(function(r){t.sgroups.get(r).show(t,r,e)})},o.prototype.showFragments=function(){var t=this;this.frags.forEach(function(e,r){var n=e.draw(t.render,r);n&&t.addReObjectPath("data",e.visel,n,null,!0)})},o.prototype.showRGroups=function(){var t=this,e=this.render.options;this.rgroups.forEach(function(r,n){r.show(t,n,e)})},o.prototype.setImplicitHydrogen=function(){this.molecule.setImplicitHydrogen(Array.from(this.atomsChanged.keys()))},o.prototype.loopRemove=function(t){var e=this;if(this.reloops.has(t)){var r=this.reloops.get(t);this.clearVisel(r.visel);var n=[];r.loop.hbs.forEach(function(t){if(e.molecule.halfBonds.has(t)){var r=e.molecule.halfBonds.get(t);r.loop=-1,e.markBond(r.bid,1),e.markAtom(r.begin,1),n.push(r.bid)}}),this.reloops.delete(t),this.molecule.loops.delete(t)}},o.prototype.verifyLoops=function(){var t=this;this.reloops.forEach(function(e,r){e.isValid(t.molecule,r)||t.loopRemove(r)})},o.prototype.showLabels=function(){var t=this,e=this.render.options;this.atomsChanged.forEach(function(r,n){t.atoms.get(n).show(t,n,e)})},o.prototype.showChiralFlags=function(){var t=this,e=this.render.options;!0!==this.render.options.hideChiralFlag&&this.chiralFlagsChanged.forEach(function(r,n){t.chiralFlags.get(n).show(t,n,e)})},o.prototype.showBonds=function(){var t=this,e=this.render.options;this.bondsChanged.forEach(function(r,n){t.bonds.get(n).show(t,n,e)})},o.prototype.setSelection=function(t){var e=this,r=0===arguments.length;Object.keys(o.maps).forEach(function(n){o.maps[n].isSelectable()&&e[n].forEach(function(o,i){var a=r?o.selected:t&&t[n]&&t[n].indexOf(i)>-1;e.showItemSelection(o,a)})})},o.prototype.showItemSelection=function(t,e){var r=null!==t.selectionPlate&&!t.selectionPlate.removed;if(t.selected=e,t instanceof R.default&&(t.sgroup.selected=e),e){if(!r){var n=this.render,o=n.options,i=n.paper;t.selectionPlate=t.makeSelectionPlate(this,i,o),this.addReObjectPath("selectionPlate",t.visel,t.selectionPlate)}t.selectionPlate&&t.selectionPlate.show()}else 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n="off"!==e.showHydrogenLabels&&"Hetero"!==e.showHydrogenLabels;if(0===r.a.neighbors.length||r.a.neighbors.length<2&&n||e.carbonExplicitly||r.a.alias||0!==r.a.isotope||0!==r.a.radical||0!==r.a.charge||r.a.explicitValence>=0||null!==r.a.atomList||null!==r.a.rglabel||r.a.badConn&&e.showValenceWarnings||"c"!==r.a.label.toLowerCase())return!0;if(2===r.a.neighbors.length){var o=r.a.neighbors[0],i=r.a.neighbors[1],a=t.molecule.halfBonds.get(o),s=t.molecule.halfBonds.get(i),u=t.bonds.get(a.bid),l=t.bonds.get(s.bid);if(u.b.type===l.b.type&&u.b.stereo===D.Bond.PATTERN.STEREO.NONE&&l.b.stereo===D.Bond.PATTERN.STEREO.NONE&&Math.abs(L.default.cross(a.dir,s.dir))<.2)return!0}return!1}function a(t,e){return"on"===t||"Terminal"===t&&e.a.neighbors.length<2||"Hetero"===t&&"c"!==e.label.text.toLowerCase()||"Terminal and Hetero"===t&&(e.a.neighbors.length<2||"c"!==e.label.text.toLowerCase())}function s(t,e){if(0===e.a.neighbors.length){var r=C.default.map[e.a.label];return!r||C.default[r].leftH}var n=1,o=1,i=0,a=0;return e.a.neighbors.forEach(function(e){var r=t.halfBonds.get(e).dir;r.x<=0?(n=Math.min(n,Math.abs(r.y)),i++):(o=Math.min(o,Math.abs(r.y)),a++)}),n<.51||o<.51?o<n:a>i}function u(t,e,r,n){var o={};if(o.text=l(t.a),""===o.text&&(o="R#"),o.text===t.a.label){var i=C.default.map[o.text];n.atomColoring&&i&&(t.color=k.sketchingColors[o.text]||"#000")}return o.path=e.text(r.x,r.y,o.text).attr({font:n.font,"font-size":n.fontsz,fill:t.color,"font-style":t.a.pseudo?"italic":""}),o.rbb=B.default.relBox(o.path.getBBox()),R.default.recenterText(o.path,o.rbb),null!==t.a.atomList&&_(o.path,o.rbb,(t.hydrogenOnTheLeft?-1:1)*(o.rbb.width-o.rbb.height)/2,0),t.label=o,o}function l(t){if(null!==t.atomList)return t.atomList.label();if(t.pseudo)return t.pseudo;if(t.alias)return t.alias;if("R#"===t.label&&null!==t.rglabel){for(var e="",r=0;r<32;r++)t.rglabel&1<<r&&(e+="R"+(r+1).toString());return e}return t.label}function c(t,e,r,n){var o=P.default.obj2scaled(t.a.pp,e.options),i=e.options,a=.5*i.lineWidth,s={};return s.text=(r+1).toString(),s.path=e.paper.text(o.x,o.y,s.text).attr({font:i.font,"font-size":i.fontszsub,fill:t.color}),s.rbb=B.default.relBox(s.path.getBBox()),R.default.recenterText(s.path,s.rbb),_(s.path,s.rbb,n+.5*s.rbb.width+a,.2*t.label.rbb.height),s}function f(t,e){var r,n=P.default.obj2scaled(t.a.pp,e.options),o=e.options,i=e.paper,a={};switch(t.a.radical){case 1:a.path=i.set(),r=1.6*o.lineWidth,a.path.push(R.default.radicalBullet(i,n.add(new L.default(-r,0)),o),R.default.radicalBullet(i,n.add(new L.default(r,0)),o)),a.path.attr("fill",t.color);break;case 2:a.path=i.set(),a.path.push(R.default.radicalBullet(i,n,o)),a.path.attr("fill",t.color);break;case 3:a.path=i.set(),r=1.6*o.lineWidth,a.path.push(R.default.radicalCap(i,n.add(new L.default(-r,0)),o),R.default.radicalCap(i,n.add(new L.default(r,0)),o)),a.path.attr("stroke",t.color)}a.rbb=B.default.relBox(a.path.getBBox());var s=-.5*(t.label.rbb.height+a.rbb.height);return 3===t.a.radical&&(s-=o.lineWidth/2),_(a.path,a.rbb,0,s),a}function d(t,e,r){var n=P.default.obj2scaled(t.a.pp,e.options),o=e.options,i=.5*o.lineWidth,a={};return a.text=t.a.isotope.toString(),a.path=e.paper.text(n.x,n.y,a.text).attr({font:o.font,"font-size":o.fontszsub,fill:t.color}),a.rbb=B.default.relBox(a.path.getBBox()),R.default.recenterText(a.path,a.rbb),_(a.path,a.rbb,r-.5*a.rbb.width-i,-.3*t.label.rbb.height),a}function p(t,e,r){var n=P.default.obj2scaled(t.a.pp,e.options),o=e.options,i=.5*o.lineWidth,a={};a.text="";var s=Math.abs(t.a.charge);return 1!=s&&(a.text=s.toString()),t.a.charge<0?a.text+="–":a.text+="+",a.path=e.paper.text(n.x,n.y,a.text).attr({font:o.font,"font-size":o.fontszsub,fill:t.color}),a.rbb=B.default.relBox(a.path.getBBox()),R.default.recenterText(a.path,a.rbb),_(a.path,a.rbb,r+.5*a.rbb.width+i,-.3*t.label.rbb.height),a}function h(t,e,r){var n={0:"0",1:"I",2:"II",3:"III",4:"IV",5:"V",6:"VI",7:"VII",8:"VIII",9:"IX",10:"X",11:"XI",12:"XII",13:"XIII",14:"XIV"},o=P.default.obj2scaled(t.a.pp,e.options),i=e.options,a=.5*i.lineWidth,s={};if(s.text=n[t.a.explicitValence],!s.text)throw new Error("invalid valence "+t.a.explicitValence.toString());return s.text="("+s.text+")",s.path=e.paper.text(o.x,o.y,s.text).attr({font:i.font,"font-size":i.fontszsub,fill:t.color}),s.rbb=B.default.relBox(s.path.getBBox()),R.default.recenterText(s.path,s.rbb),_(s.path,s.rbb,r+.5*s.rbb.width+a,-.3*t.label.rbb.height),s}function m(t,e,r,n){var o=n.hydroIndex,i=t.hydrogenOnTheLeft,a=P.default.obj2scaled(t.a.pp,e.options),s=e.options,u=.5*s.lineWidth,l=n.hydrogen;return l.text="H",l.path=e.paper.text(a.x,a.y,l.text).attr({font:s.font,"font-size":s.fontsz,fill:t.color}),l.rbb=B.default.relBox(l.path.getBBox()),R.default.recenterText(l.path,l.rbb),i||(_(l.path,l.rbb,n.rightMargin+.5*l.rbb.width+u,0),n.rightMargin+=l.rbb.width+u),r>1&&(o={},o.text=r.toString(),o.path=e.paper.text(a.x,a.y,o.text).attr({font:s.font,"font-size":s.fontszsub,fill:t.color}),o.rbb=B.default.relBox(o.path.getBBox()),R.default.recenterText(o.path,o.rbb),i||(_(o.path,o.rbb,n.rightMargin+.5*o.rbb.width+u,.2*t.label.rbb.height),n.rightMargin+=o.rbb.width+u)),i&&(null!=o&&(_(o.path,o.rbb,n.leftMargin-.5*o.rbb.width-u,.2*t.label.rbb.height),n.leftMargin-=o.rbb.width+u),_(l.path,l.rbb,n.leftMargin-.5*l.rbb.width-u,0),n.leftMargin-=l.rbb.width+u),Object.assign(n,{hydrogen:l,hydroIndex:o})}function g(t,e,r,n){var o=P.default.obj2scaled(t.a.pp,e.options),i=.5*e.options.lineWidth,a=B.default.tfx,s={},u=o.y+t.label.rbb.height/2+i;return s.path=e.paper.path("M{0},{1}L{2},{3}",a(o.x+r),a(u),a(o.x+n),a(u)).attr(e.options.lineattr).attr({stroke:"#F00"}),s.rbb=B.default.relBox(s.path.getBBox()),s}function v(t,e,r,n){var o,i,a=P.default.obj2scaled(t.a.pp,e.options),s=e.options,u=B.default.tfx;for(o=0;o<4;++o){var l="";if(t.a.attpnt&1<<o){for(l.length>0&&(l+=" "),l+="∗",i=0;i<(0==o?0:o+1);++i)l+="'";var c=new L.default(a),f=a.addScaled(r,.7*s.scale),d=e.paper.text(f.x,f.y,l).attr({font:s.font,"font-size":s.fontsz,fill:t.color}),p=B.default.relBox(d.getBBox());R.default.recenterText(d,p);var h=r.negated();f=f.addScaled(h,B.default.shiftRayBox(f,h,O.default.fromRelBox(p))+s.lineWidth/2),c=w(t,c,r,s.lineWidth);var m=r.rotateSC(1,0),g=f.addScaled(m,.05*s.scale).addScaled(h,.09*s.scale),v=f.addScaled(m,-.05*s.scale).addScaled(h,.09*s.scale),y=e.paper.set();y.push(d,e.paper.path("M{0},{1}L{2},{3}M{4},{5}L{2},{3}L{6},{7}",u(c.x),u(c.y),u(f.x),u(f.y),u(g.x),u(g.y),u(v.x),u(v.y)).attr(e.options.lineattr).attr({"stroke-width":s.lineWidth/2})),n("indices",t.visel,y,a),r=r.rotate(Math.PI/6)}}}function y(t){var e="";if(t.a.aam>0&&(e+=t.a.aam),t.a.invRet>0)if(e.length>0&&(e+=","),1==t.a.invRet)e+="Inv";else{if(2!=t.a.invRet)throw new Error("Invalid value for the invert/retain flag");e+="Ret"}if(t.a.exactChangeFlag>0){if(e.length>0&&(e+=","),1!=t.a.exactChangeFlag)throw new Error("Invalid value for the exact change flag");e+="ext"}return e}function b(t){var e="";if(0!=t.a.ringBondCount)if(t.a.ringBondCount>0)e+="rb"+t.a.ringBondCount.toString();else if(-1==t.a.ringBondCount)e+="rb0";else{if(-2!=t.a.ringBondCount)throw new Error("Ring bond count invalid");e+="rb*"}if(0!=t.a.substitutionCount)if(e.length>0&&(e+=","),t.a.substitutionCount>0)e+="s"+t.a.substitutionCount.toString();else if(-1==t.a.substitutionCount)e+="s0";else{if(-2!=t.a.substitutionCount)throw new Error("Substitution count invalid");e+="s*"}if(t.a.unsaturatedAtom>0){if(e.length>0&&(e+=","),1!=t.a.unsaturatedAtom)throw new Error("Unsaturated atom invalid value");e+="u"}return t.a.hCount>0&&(e.length>0&&(e+=","),e+="H"+(t.a.hCount-1).toString()),e}function _(t,e,r,n){t.translateAbs(r,n),e.x+=r,e.y+=n}function x(t,e){var r=[];t.a.neighbors.forEach(function(t){var n=e.halfBonds.get(t);r.push(n.ang)}),r=r.sort(function(t,e){return t-e});for(var n=[],o=0;o<r.length-1;++o)n.push(r[(o+1)%r.length]-r[o]);n.push(r[0]-r[r.length-1]+2*Math.PI);var i=0,a=-Math.PI/2;for(o=0;o<r.length;++o)n[o]>i&&(i=n[o],a=r[o]+n[o]/2);return new L.default(Math.cos(a),Math.sin(a))}function w(t,e,r,n){for(var o=0,i=t.visel,a=0;a<i.exts.length;++a){var s=i.exts[a].translate(e);o=Math.max(o,B.default.shiftRayBox(e,r,s))}return o>0&&(e=e.addScaled(r,o+n)),e}Object.defineProperty(r,"__esModule",{value:!0});var S=t("../../util/box2abs"),O=n(S),A=t("./reobject"),E=n(A),j=t("../../util/scale"),P=n(j),T=t("../../chem/element"),C=n(T),k=t("../../chem/element-color"),M=t("../draw"),R=n(M),N=t("../util"),B=n(N),I=t("../../util/vec2"),L=n(I),D=t("../../chem/struct");o.prototype=new E.default,o.isSelectable=function(){return!0},o.prototype.getVBoxObj=function(t){return this.visel.boundingBox?E.default.prototype.getVBoxObj.call(this,t):new O.default(this.a.pp,this.a.pp)},o.prototype.drawHighlight=function(t){var e=this.makeHighlightPlate(t);return t.ctab.addReObjectPath("highlighting",this.visel,e),e},o.prototype.makeHighlightPlate=function(t){var e=t.paper,r=t.options,n=P.default.obj2scaled(this.a.pp,r);return e.circle(n.x,n.y,r.atomSelectionPlateRadius).attr(r.highlightStyle)},o.prototype.makeSelectionPlate=function(t,e,r){var n=P.default.obj2scaled(this.a.pp,t.render.options);return e.circle(n.x,n.y,r.atomSelectionPlateRadius).attr(r.selectionStyle)},o.prototype.show=function(t,e,r){var n=t.render,o=P.default.obj2scaled(this.a.pp,n.options);if(this.hydrogenOnTheLeft=s(t.molecule,this),this.showLabel=i(t,n.options,this),this.color="black",this.showLabel){var l=u(this,n.paper,o,r),w=.5*r.lineWidth,S=l.rbb.width/2,A=-l.rbb.width/2,E=Math.floor(this.a.implicitH),j="H"===l.text;t.addReObjectPath("data",this.visel,l.path,o,!0);var T=null;r.showAtomIds&&(T={},T.text=e.toString(),T.path=n.paper.text(o.x,o.y,T.text).attr({font:r.font,"font-size":r.fontszsub,fill:"#070"}),T.rbb=B.default.relBox(T.path.getBBox()),R.default.recenterText(T.path,T.rbb),t.addReObjectPath("indices",this.visel,T.path,o)),this.setHighlight(this.highlight,n)}if(this.showLabel&&!this.a.alias&&!this.a.pseudo){var M=null;if(j&&E>0&&(M=c(this,n,E,S),S+=M.rbb.width+w,t.addReObjectPath("data",this.visel,M.path,o,!0)),0!=this.a.radical){var N=f(this,n);t.addReObjectPath("data",this.visel,N.path,o,!0)}if(0!=this.a.isotope){var I=d(this,n,A);A-=I.rbb.width+w,t.addReObjectPath("data",this.visel,I.path,o,!0)}if(!j&&E>0&&a(r.showHydrogenLabels,this)){var L=m(this,n,E,{hydrogen:{},hydroIndex:M,rightMargin:S,leftMargin:A}),D=L.hydrogen;M=L.hydroIndex,S=L.rightMargin,A=L.leftMargin,t.addReObjectPath("data",this.visel,D.path,o,!0),null!=M&&t.addReObjectPath("data",this.visel,M.path,o,!0)}if(0!=this.a.charge&&r.showCharge){var F=p(this,n,S);S+=F.rbb.width+w,t.addReObjectPath("data",this.visel,F.path,o,!0)}if(this.a.explicitValence>=0&&r.showValence){var G=h(this,n,S);S+=G.rbb.width+w,t.addReObjectPath("data",this.visel,G.path,o,!0)}
if(this.a.badConn&&r.showValenceWarnings){var z=g(this,n,A,S);t.addReObjectPath("warnings",this.visel,z.path,o,!0)}T&&_(T.path,T.rbb,-.5*l.rbb.width-.5*T.rbb.width-w,.3*l.rbb.height)}if(this.a.attpnt){v(this,n,x(this,t.molecule),t.addReObjectPath.bind(t))}var H=y(this),W=this.a.alias||this.a.pseudo?"":b(this);if(H=(W.length>0?W+"\n":"")+(H.length>0?"."+H+".":""),H.length>0){var U=C.default.map[this.a.label],V=n.paper.text(o.x,o.y,H).attr({font:r.font,"font-size":r.fontszsub,fill:r.atomColoring&&U?k.sketchingColors[this.a.label]:"#000"}),q=B.default.relBox(V.getBBox());R.default.recenterText(V,q);for(var K=x(this,t.molecule),Y=this.visel,$=3,X=0;X<Y.exts.length;++X)$=Math.max($,B.default.shiftRayBox(o,K,Y.exts[X].translate(o)));$+=B.default.shiftRayBox(o,K.negated(),O.default.fromRelBox(q)),K=K.scaled(8+$),_(V,q,K.x,K.y),t.addReObjectPath("data",this.visel,V,o,!0)}},r.default=o},{"../../chem/element":520,"../../chem/element-color":519,"../../chem/struct":537,"../../util/box2abs":682,"../../util/scale":685,"../../util/vec2":686,"../draw":585,"../util":601,"./reobject":595}],590:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){this.init("bond"),this.b=t,this.doubleBondShift=0}function i(t,e,r,n){return t.neighbors.findIndex(function(t){var o=n.molecule.halfBonds.get(t),i=o.bid;if(i===e)return!1;var a=n.bonds.get(i);return a.b.type===C.Bond.PATTERN.TYPE.SINGLE&&a.b.stereo===C.Bond.PATTERN.STEREO.UP?a.b.end===o.begin||a.boldStereo&&r:!(a.b.type!==C.Bond.PATTERN.TYPE.DOUBLE||a.b.stereo!==C.Bond.PATTERN.STEREO.NONE||!r||!a.boldStereo)})}function a(t,e,r){var n=[e.b.begin,e.b.end].map(function(e){var n=r.molecule.atoms.get(e),o=i(n,t,!0,r);return o<0?-1:n.neighbors[o]});console.assert(2===n.length),e.neihbid1=r.atoms.get(e.b.begin).showLabel?-1:n[0],e.neihbid2=r.atoms.get(e.b.end).showLabel?-1:n[1]}function s(t,e,r){var n=[e.b.begin,e.b.end].map(function(e){var n=r.molecule.atoms.get(e),o=i(n,t,!1,r);return o<0?-1:n.neighbors[o]});console.assert(2===n.length),e.boldStereo=n[0]>=0&&n[1]>=0}function u(t,e,r,n){var o=null,i=t.render,s=t.molecule,u=!t.atoms.get(r.begin).showLabel,d=!t.atoms.get(n.begin).showLabel;switch(e.b.type){case C.Bond.PATTERN.TYPE.SINGLE:switch(e.b.stereo){case C.Bond.PATTERN.STEREO.UP:a(r.bid,e,t),o=e.boldStereo&&e.neihbid1>=0&&e.neihbid2>=0?c(i,r,n,e,s):l(i,r,n,e,s);break;case C.Bond.PATTERN.STEREO.DOWN:o=h(i,r,n);break;case C.Bond.PATTERN.STEREO.EITHER:o=m(i,r,n);break;default:o=M.default.bondSingle(i.paper,r,n,i.options)}break;case C.Bond.PATTERN.TYPE.DOUBLE:a(r.bid,e,t),o=e.b.stereo===C.Bond.PATTERN.STEREO.NONE&&e.boldStereo&&e.neihbid1>=0&&e.neihbid2>=0?f(i,r,n,e,s,u,d):g(i,r,n,e,u,d);break;case C.Bond.PATTERN.TYPE.TRIPLE:o=M.default.bondTriple(i.paper,r,n,i.options);break;case C.Bond.PATTERN.TYPE.AROMATIC:o=r.loop>=0&&s.loops.get(r.loop).aromatic||n.loop>=0&&s.loops.get(n.loop).aromatic?M.default.bondSingle(i.paper,r,n,i.options):y(i,r,n,e,u,d);break;case C.Bond.PATTERN.TYPE.SINGLE_OR_DOUBLE:o=v(i,r,n);break;case C.Bond.PATTERN.TYPE.SINGLE_OR_AROMATIC:case C.Bond.PATTERN.TYPE.DOUBLE_OR_AROMATIC:o=y(i,r,n,e,u,d);break;case C.Bond.PATTERN.TYPE.ANY:o=M.default.bondAny(i.paper,r,n,i.options);break;default:throw new Error("Bond type "+e.b.type+" not supported")}return o}function l(t,e,r,n,o){var i=e.p,a=r.p,s=e.norm,u=t.options,l=.7*u.stereoBond,c=a.addScaled(s,l),f=a.addScaled(s,-l);if(n.neihbid2>=0){var d=p(r,n.neihbid2,u.stereoBond,o);c=d[0],f=d[1]}return M.default.bondSingleUp(t.paper,i,c,f,u)}function c(t,e,r,n,o){var i=t.options,a=p(e,n.neihbid1,i.stereoBond,o),s=p(r,n.neihbid2,i.stereoBond,o),u=a[0],l=a[1],c=s[0],f=s[1];return M.default.bondSingleStereoBold(t.paper,u,l,c,f,i)}function f(t,e,r,n,o,i,a){var s=e.p,u=r.p,l=e.norm,f=n.doubleBondShift,p=1.5*t.options.stereoBond,h=s.addScaled(l,p*f),m=u.addScaled(l,p*f);f>0?(i&&(h=h.addScaled(e.dir,p*d(e.rightCos,e.rightSin))),a&&(m=m.addScaled(e.dir,-p*d(r.leftCos,r.leftSin)))):f<0&&(i&&(h=h.addScaled(e.dir,p*d(e.leftCos,e.leftSin))),a&&(m=m.addScaled(e.dir,-p*d(r.rightCos,r.rightSin))));var g=c(t,e,r,n,o);return M.default.bondDoubleStereoBold(t.paper,g,h,m,t.options)}function d(t,e){return e<0||Math.abs(t)>.9?0:e/(1-t)}function p(t,e,r,n){var o=n.halfBonds.get(e),i=N.default.dot(t.dir,o.dir),a=N.default.cross(t.dir,o.dir),s=Math.sqrt(.5*(1-i)),u=o.dir.rotateSC((a>=0?-1:1)*s,Math.sqrt(.5*(1+i))),l=t.p.addScaled(u,.7*r/(s+.3)),c=t.p.addScaled(u.negated(),.7*r/(s+.3));return a>0?[l,c]:[c,l]}function h(t,e,r){var n=e.p,o=r.p,i=t.options,a=o.sub(n),s=a.length()+.2;a=a.normalized();var u=1.2*i.lineWidth,l=Math.max(Math.floor((s-i.lineWidth)/(i.lineWidth+u)),0)+2,c=s/(l-1);return M.default.bondSingleDown(t.paper,e,a,l,c,i)}function m(t,e,r){var n=e.p,o=r.p,i=t.options,a=o.sub(n),s=a.length();a=a.normalized();var u=.6*i.lineWidth,l=Math.max(Math.floor((s-i.lineWidth)/(i.lineWidth+u)),0)+2,c=s/(l-.5);return M.default.bondSingleEither(t.paper,e,a,l,c,i)}function g(t,e,r,n,o,i){var a=n.b.stereo===C.Bond.PATTERN.STEREO.CIS_TRANS,s=e.p,u=r.p,l=e.norm,c=a?0:n.doubleBondShift,f=t.options,p=f.bondSpace/2,h=p+c*p,m=c*p-p,g=s.addScaled(l,h),v=u.addScaled(l,h),y=s.addScaled(l,m),b=u.addScaled(l,m);return c>0?(o&&(g=g.addScaled(e.dir,f.bondSpace*d(e.rightCos,e.rightSin))),i&&(v=v.addScaled(e.dir,-f.bondSpace*d(r.leftCos,r.leftSin)))):c<0&&(o&&(y=y.addScaled(e.dir,f.bondSpace*d(e.leftCos,e.leftSin))),i&&(b=b.addScaled(e.dir,-f.bondSpace*d(r.rightCos,r.rightSin)))),M.default.bondDouble(t.paper,g,y,v,b,a,f)}function v(t,e,r){var n=e.p,o=r.p,i=t.options,a=(N.default.dist(n,o)/(i.bondSpace+i.lineWidth)).toFixed()-0;return 1&a||(a+=1),M.default.bondSingleOrDouble(t.paper,e,r,a,i)}function y(t,e,r,n,o,i){var a=[.125,.125,.005,.125],s=null,u=null,l=t.options,c=n.doubleBondShift;n.b.type===C.Bond.PATTERN.TYPE.SINGLE_OR_AROMATIC&&(s=c>0?1:2,u=a.map(function(t){return t*l.scale})),n.b.type===C.Bond.PATTERN.TYPE.DOUBLE_OR_AROMATIC&&(s=3,u=a.map(function(t){return t*l.scale}));var f=b(e,r,c,o,i,l.bondSpace,s,u);return M.default.bondAromatic(t.paper,f,c,l)}function b(t,e,r,n,o,i,a,s){var u=t.p,l=e.p,c=t.norm,f=i/2,p=f+r*f,h=r*f-f,m=u.addScaled(c,p),g=l.addScaled(c,p),v=u.addScaled(c,h),y=l.addScaled(c,h);return r>0?(n&&(m=m.addScaled(t.dir,i*d(t.rightCos,t.rightSin))),o&&(g=g.addScaled(t.dir,-i*d(e.leftCos,e.leftSin)))):r<0&&(n&&(v=v.addScaled(t.dir,i*d(t.leftCos,t.leftSin))),o&&(y=y.addScaled(t.dir,-i*d(e.rightCos,e.rightSin)))),M.default.aromaticBondPaths(m,v,g,y,a,s)}function _(t,e,r,n){var o=r.p,i=n.p,a=i.add(o).scaled(.5),s=i.sub(o).normalized(),u=s.rotateSC(1,0),l=[],c=t.options.lineWidth,f=t.options.bondSpace/2,d=c,p=2*c,h=1.5*f,m=1.5*f,g=3*f;switch(e.b.reactingCenterStatus){case C.Bond.PATTERN.REACTING_CENTER.NOT_CENTER:l.push(a.addScaled(u,g).addScaled(s,.2*g)),l.push(a.addScaled(u,-g).addScaled(s,-.2*g)),l.push(a.addScaled(u,g).addScaled(s,-.2*g)),l.push(a.addScaled(u,-g).addScaled(s,.2*g));break;case C.Bond.PATTERN.REACTING_CENTER.CENTER:l.push(a.addScaled(u,g).addScaled(s,.2*g).addScaled(s,d)),l.push(a.addScaled(u,-g).addScaled(s,-.2*g).addScaled(s,d)),l.push(a.addScaled(u,g).addScaled(s,.2*g).addScaled(s,-d)),l.push(a.addScaled(u,-g).addScaled(s,-.2*g).addScaled(s,-d)),l.push(a.addScaled(s,h).addScaled(u,m)),l.push(a.addScaled(s,-h).addScaled(u,m)),l.push(a.addScaled(s,h).addScaled(u,-m)),l.push(a.addScaled(s,-h).addScaled(u,-m));break;case C.Bond.PATTERN.REACTING_CENTER.MADE_OR_BROKEN:l.push(a.addScaled(u,g).addScaled(s,p)),l.push(a.addScaled(u,-g).addScaled(s,p)),l.push(a.addScaled(u,g).addScaled(s,-p)),l.push(a.addScaled(u,-g).addScaled(s,-p));break;case C.Bond.PATTERN.REACTING_CENTER.ORDER_CHANGED:l.push(a.addScaled(u,g)),l.push(a.addScaled(u,-g));break;case C.Bond.PATTERN.REACTING_CENTER.MADE_OR_BROKEN_AND_CHANGED:l.push(a.addScaled(u,g).addScaled(s,p)),l.push(a.addScaled(u,-g).addScaled(s,p)),l.push(a.addScaled(u,g).addScaled(s,-p)),l.push(a.addScaled(u,-g).addScaled(s,-p)),l.push(a.addScaled(u,g)),l.push(a.addScaled(u,-g));break;default:return null}return M.default.reactingCenter(t.paper,l,t.options)}function x(t,e,r,n){var o=t.options,i=null;if(e.b.topology===C.Bond.PATTERN.TOPOLOGY.RING)i="rng";else{if(e.b.topology!==C.Bond.PATTERN.TOPOLOGY.CHAIN)return null;i="chn"}var a=r.p,s=n.p,u=s.add(a).scaled(.5),l=s.sub(a).normalized(),c=l.rotateSC(1,0),f=o.lineWidth;e.doubleBondShift>0?c=c.scaled(-e.doubleBondShift):0==e.doubleBondShift&&(f+=o.bondSpace/2);var d=new N.default(2,1).scaled(o.bondSpace);e.b.type==C.Bond.PATTERN.TYPE.TRIPLE&&(f+=o.bondSpace);var p=u.add(new N.default(c.x*(d.x+f),c.y*(d.y+f)));return M.default.topologyMark(t.paper,p,i,o)}function w(t,e,r,n,o,i,a,s){var u=N.default.lc(r.p,i,n.p,a,s,o),l=e.text(u.x,u.y,t.toString()),c=I.default.relBox(l.getBBox());return M.default.recenterText(l,c),l}function S(t,e){var r,n;if(r=e.halfBonds.get(t.b.hb1).loop,n=e.halfBonds.get(t.b.hb2).loop,r>=0&&n>=0){var o=e.loops.get(r).dblBonds,i=e.loops.get(n).dblBonds,a=e.loops.get(r).hbs.length,s=e.loops.get(n).hbs.length;t.doubleBondShift=E(a,s,o,i)}else t.doubleBondShift=r>=0?-1:n>=0?1:j(e,t)}function O(t,e,r){var n=e.render,o=e.atoms.get(t.b.begin),i=e.atoms.get(t.b.end),a=D.default.obj2scaled(o.a.pp,n.options),s=D.default.obj2scaled(i.a.pp,n.options),u=e.molecule.halfBonds.get(t.b.hb1),l=e.molecule.halfBonds.get(t.b.hb2);u.p=A(o,a,u.dir,2*r.lineWidth),l.p=A(i,s,l.dir,2*r.lineWidth),t.b.center=N.default.lc2(o.a.pp,.5,i.a.pp,.5),t.b.len=N.default.dist(a,s),t.b.sb=5*r.lineWidth,t.b.sa=Math.max(t.b.sb,t.b.len/2-2*r.lineWidth),t.b.angle=180*Math.atan2(u.dir.y,u.dir.x)/Math.PI}function A(t,e,r,n){for(var o=0,i=t.visel,a=0;a<i.exts.length;++a){var s=i.exts[a].translate(e);o=Math.max(o,I.default.shiftRayBox(e,r,s))}return o>0&&(e=e.addScaled(r,o+n)),e}function E(t,e,r,n){return 6==t&&6!=e&&(r>1||1==n)?-1:6==e&&6!=t&&(n>1||1==r)?1:e*r>t*n?-1:e*r<t*n?1:e>t?-1:1}function j(t,e){var r=t.halfBonds.get(e.b.hb1),n=t.halfBonds.get(e.b.hb2),o=(r.leftSin>.3?1:0)+(n.rightSin>.3?1:0),i=(n.leftSin>.3?1:0)+(r.rightSin>.3?1:0);return o>i?-1:o<i?1:(r.leftSin>.3?1:0)+(r.rightSin>.3?1:0)==1?1:0}Object.defineProperty(r,"__esModule",{value:!0});var P=t("./reobject"),T=n(P),C=t("../../chem/struct"),k=t("../draw"),M=n(k),R=t("../../util/vec2"),N=n(R),B=t("../util"),I=n(B),L=t("../../util/scale"),D=n(L);o.prototype=new T.default,o.isSelectable=function(){return!0},o.prototype.drawHighlight=function(t){var e=this.makeHighlightPlate(t);return t.ctab.addReObjectPath("highlighting",this.visel,e),e},o.prototype.makeHighlightPlate=function(t){var e=t.options;O(this,t.ctab,e);var r=D.default.obj2scaled(this.b.center,e);return t.paper.circle(r.x,r.y,.8*e.atomSelectionPlateRadius).attr(e.highlightStyle)},o.prototype.makeSelectionPlate=function(t,e,r){O(this,t,r);var n=D.default.obj2scaled(this.b.center,r);return e.circle(n.x,n.y,.8*r.atomSelectionPlateRadius).attr(r.selectionStyle)},o.prototype.show=function(t,e,r){var n=t.render,o=t.molecule,i=n.paper,a=o.halfBonds.get(this.b.hb1),l=o.halfBonds.get(this.b.hb2);s(e,this,t),O(this,t,r),S(this,o),this.path=u(t,this,a,l),this.rbb=I.default.relBox(this.path.getBBox()),t.addReObjectPath("data",this.visel,this.path,null,!0);var c={};c.path=_(n,this,a,l),c.path&&(c.rbb=I.default.relBox(c.path.getBBox()),t.addReObjectPath("data",this.visel,c.path,null,!0));var f={};f.path=x(n,this,a,l),f.path&&(f.rbb=I.default.relBox(f.path.getBBox()),t.addReObjectPath("data",this.visel,f.path,null,!0)),this.setHighlight(this.highlight,n);var d=null,p=.6*r.subFontSize;r.showBondIds&&(d=w(e,i,a,l,p,.5,.5,a.norm),t.addReObjectPath("indices",this.visel,d)),r.showHalfBondIds&&(d=w(this.b.hb1,i,a,l,p,.8,.2,a.norm),t.addReObjectPath("indices",this.visel,d),d=w(this.b.hb2,i,a,l,p,.2,.8,l.norm),t.addReObjectPath("indices",this.visel,d)),r.showLoopIds&&!r.showBondIds&&(d=w(a.loop,i,a,l,p,.5,.5,l.norm),t.addReObjectPath("indices",this.visel,d),d=w(l.loop,i,a,l,p,.5,.5,a.norm),t.addReObjectPath("indices",this.visel,d))},r.default=o},{"../../chem/struct":537,"../../util/scale":685,"../../util/vec2":686,"../draw":585,"../util":601,"./reobject":595}],591:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){this.init("chiralFlag"),this.pp=t}Object.defineProperty(r,"__esModule",{value:!0});var i=t("../../util/box2abs"),a=n(i),s=t("../../util/scale"),u=n(s),l=t("./reobject"),c=n(l);o.prototype=new c.default,o.isSelectable=function(){return!0},o.prototype.highlightPath=function(t){var e=a.default.fromRelBox(this.path.getBBox()),r=e.p1.sub(e.p0),n=e.p0.sub(t.options.offset);return t.paper.rect(n.x,n.y,r.x,r.y)},o.prototype.drawHighlight=function(t){if(!this.path)return null;var e=this.highlightPath(t).attr(t.options.highlightStyle);return t.ctab.addReObjectPath("highlighting",this.visel,e),e},o.prototype.makeSelectionPlate=function(t,e,r){return this.path?this.highlightPath(t.render).attr(r.selectionStyle):null},o.prototype.show=function(t,e,r){var n=t.render;if(!(t.chiralFlagsChanged[e]<=0)){var o=n.paper,i=u.default.obj2scaled(this.pp,r);this.path=o.text(i.x,i.y,"Chiral").attr({font:r.font,"font-size":r.fontsz,fill:"#000"}),n.ctab.addReObjectPath("data",this.visel,this.path,null,!0)}},r.default=o},{"../../util/box2abs":682,"../../util/scale":685,"./reobject":595}],592:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){this.init("sgroupData"),this.sgroup=t}Object.defineProperty(r,"__esModule",{value:!0});var i=t("./reobject"),a=n(i),s=t("../../util/scale"),u=n(s);o.prototype=new a.default,o.isSelectable=function(){return!0},o.prototype.highlightPath=function(t){var e=this.sgroup.dataArea,r=u.default.obj2scaled(e.p0,t.options),n=u.default.obj2scaled(e.p1,t.options).sub(r);return t.paper.rect(r.x,r.y,n.x,n.y)},o.prototype.drawHighlight=function(t){var e=this.highlightPath(t).attr(t.options.highlightStyle);return t.ctab.addReObjectPath("highlighting",this.visel,e),e},o.prototype.makeSelectionPlate=function(t,e,r){return this.highlightPath(t.render).attr(r.selectionStyle)},r.default=o},{"../../util/scale":685,"./reobject":595}],593:[function(t,e,r){(function(e){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){this.init("frag"),this.item=t}Object.defineProperty(r,"__esModule",{value:!0});var i=t("../../util/box2abs"),a=n(i),s=t("../../util/vec2"),u=n(s),l=t("./reobject"),c=n(l),f=t("../../util/scale"),d=n(f);o.prototype=new c.default,o.isSelectable=function(){return!1},o.prototype.fragGetAtoms=function(t,e){return Array.from(t.atoms.keys()).filter(function(r){return t.atoms.get(r).a.fragment===e})},o.prototype.fragGetBonds=function(t,e){return Array.from(t.bonds.keys()).filter(function(r){var n=t.bonds.get(r).b,o=t.atoms.get(n.begin).a.fragment,i=t.atoms.get(n.end).a.fragment;return o===e&&i===e})},o.prototype.calcBBox=function(t,r,n){var o;return t.atoms.forEach(function(t){if(t.a.fragment===r){var i=t.visel.boundingBox;if(i)n||(n=e._ui_editor.render),i=i.translate((n.options.offset||new u.default).negated()).transform(d.default.scaled2obj,n.options);else{i=new a.default(t.a.pp,t.a.pp);var s=new u.default(.05*3,.05*3);i=i.extend(s,s)}o=o?a.default.union(o,i):i}}),o},o.prototype._draw=function(t,e,r){var n=this.calcBBox(t.ctab,e,t);if(n){var o=d.default.obj2scaled(new u.default(n.p0.x,n.p0.y),t.options),i=d.default.obj2scaled(new u.default(n.p1.x,n.p1.y),t.options);return t.paper.rect(o.x,o.y,i.x-o.x,i.y-o.y,0).attr(r)}return console.assert(null,"Empty fragment")},o.prototype.draw=function(t){return null},o.prototype.drawHighlight=function(t){},o.prototype.setHighlight=function(t,e){var r=e.ctab.frags.keyOf(this);if(!r&&0!==r)return void console.warn("Fragment does not belong to the render");r=parseInt(r,10),e.ctab.atoms.forEach(function(n){n.a.fragment===r&&n.setHighlight(t,e)}),e.ctab.bonds.forEach(function(n){e.ctab.atoms.get(n.b.begin).a.fragment===r&&n.setHighlight(t,e)})},r.default=o}).call(this,"undefined"!=typeof global?global:"undefined"!=typeof self?self:"undefined"!=typeof window?window:{})},{"../../util/box2abs":682,"../../util/scale":685,"../../util/vec2":686,"./reobject":595}],594:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){this.loop=t,this.visel=new u.default("loop"),this.centre=new a.default,this.radius=new a.default}Object.defineProperty(r,"__esModule",{value:!0});var i=t("../../util/vec2"),a=n(i),s=t("./visel"),u=n(s),l=t("./reobject"),c=n(l),f=t("../../util/scale"),d=n(f),p=t("../util"),h=n(p),m=t("../../chem/struct"),g=h.default.tfx;o.prototype=new c.default,o.isSelectable=function(){return!1},o.prototype.show=function(t,e,r){var n=this,o=t.render,i=o.paper,s=t.molecule,u=this.loop;this.centre=new a.default,u.hbs.forEach(function(e){var o=s.halfBonds.get(e),i=t.bonds.get(o.bid),a=d.default.obj2scaled(t.atoms.get(o.begin).a.pp,r);i.b.type!==m.Bond.PATTERN.TYPE.AROMATIC&&(u.aromatic=!1),n.centre.add_(a)}),u.convex=!0;for(var l=0;l<this.loop.hbs.length;++l){var c=s.halfBonds.get(u.hbs[l]),f=s.halfBonds.get(u.hbs[(l+1)%u.hbs.length]),p=Math.atan2(a.default.cross(c.dir,f.dir),a.default.dot(c.dir,f.dir));p>0&&(u.convex=!1)}if(this.centre=this.centre.scaled(1/u.hbs.length),this.radius=-1,u.hbs.forEach(function(e){var o=s.halfBonds.get(e),i=d.default.obj2scaled(t.atoms.get(o.begin).a.pp,r),u=d.default.obj2scaled(t.atoms.get(o.end).a.pp,r),l=a.default.diff(u,i).rotateSC(1,0).normalized(),c=a.default.dot(a.default.diff(i,n.centre),l);n.radius=n.radius<0?c:Math.min(n.radius,c)}),this.radius*=.7,u.aromatic){var h=null;if(u.convex&&r.aromaticCircle)h=i.circle(this.centre.x,this.centre.y,this.radius).attr({stroke:"#000","stroke-width":r.lineattr["stroke-width"]});else{var v="";for(l=0;l<u.hbs.length;++l){c=s.halfBonds.get(u.hbs[l]),f=s.halfBonds.get(u.hbs[(l+1)%u.hbs.length]),p=Math.atan2(a.default.cross(c.dir,f.dir),a.default.dot(c.dir,f.dir));var y=(Math.PI-p)/2,b=f.dir.rotate(y),_=d.default.obj2scaled(t.atoms.get(f.begin).a.pp,r),x=Math.sin(y);Math.abs(x)<.1&&(x=.1*x/Math.abs(x));var w=r.bondSpace/x,S=_.addScaled(b,-w);v+=0===l?"M":"L",v+=g(S.x)+","+g(S.y)}v+="Z",h=i.path(v).attr({stroke:"#000","stroke-width":r.lineattr["stroke-width"],"stroke-dasharray":"- "})}t.addReObjectPath("data",this.visel,h,null,!0)}},o.prototype.isValid=function(t,e){var r=t.halfBonds;return this.loop.hbs.every(function(t){return r.has(t)&&r.get(t).loop===e})},r.default=o},{"../../chem/struct":537,"../../util/scale":685,"../../util/vec2":686,"../util":601,"./reobject":595,"./visel":600}],595:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(){}Object.defineProperty(r,"__esModule",{value:!0});var i=t("./visel"),a=n(i),s=t("../../util/scale"),u=n(s);o.prototype.init=function(t){this.visel=new a.default(t),this.highlight=!1,this.highlighting=null,this.selected=!1,this.selectionPlate=null},o.prototype.getVBoxObj=function(t){var e=this.visel.boundingBox;return null===e?null:(t.options.offset&&(e=e.translate(t.options.offset.negated())),e.transform(u.default.scaled2obj,t.options))},o.prototype.setHighlight=function(t,e){if(t){var r="highlighting"in this&&null!==this.highlighting;if(r)if("set"===this.highlighting.type){if(!this.highlighting[0])return;r=!this.highlighting[0].removed}else r=!this.highlighting.removed;r?this.highlighting.show():(e.paper.setStart(),this.drawHighlight(e),this.highlighting=e.paper.setFinish())}else this.highlighting&&this.highlighting.hide();this.highlight=t},o.prototype.drawHighlight=function(){console.assert("ReObject.drawHighlight is not overridden")},o.prototype.makeSelectionPlate=function(){console.assert(null,"ReObject.makeSelectionPlate is not overridden")},r.default=o},{"../../util/scale":685,"./visel":600}],596:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){this.init("rgroup"),this.labelBox=null,this.item=t}function i(t,e,r,n){n=g.default.obj2scaled(n||new c.default(1,0),e.options);var o=Math.min(.25,.3*r.sz().x),i=r.p1.y-r.p0.y,a=.5*(r.p1.y+r.p0.y),s=h.default.bracket(e.paper,n.negated(),n.negated().rotateSC(1,0),g.default.obj2scaled(new c.default(r.p0.x,a),e.options),o,i,e.options),u=h.default.bracket(e.paper,n,n.rotateSC(1,0),g.default.obj2scaled(new c.default(r.p1.x,a),e.options),o,i,e.options);return t.push(s,u)}function a(t,e){var r=e.ifthen>0?"IF ":"",n=e.range.startsWith(">")||e.range.startsWith("<")||e.range.startsWith("="),o=null;o=e.range.length>0?n?e.range:"="+e.range:">0";var i=e.resth?" (RestH)":"",a=e.ifthen>0?"\nTHEN R"+e.ifthen.toString():"";return r+"R"+t.toString()+o+i+a}Object.defineProperty(r,"__esModule",{value:!0});var s=t("../../util/box2abs"),u=n(s),l=t("../../util/vec2"),c=n(l),f=t("../util"),d=n(f),p=t("../draw"),h=n(p),m=t("../../util/scale"),g=n(m),v=t("./reobject"),y=n(v),b=new c.default(.05*3,.05*3);o.prototype=new y.default,o.isSelectable=function(){return!1},o.prototype.getAtoms=function(t){var e=[];return this.item.frags.forEach(function(r){e=e.concat(t.ctab.frags.get(r).fragGetAtoms(t.ctab,r))}),e},o.prototype.getBonds=function(t){var e=[];return this.item.frags.forEach(function(r){e=e.concat(t.ctab.frags.get(r).fragGetBonds(t.ctab,r))}),e},o.prototype.calcBBox=function(t){var e=null;return this.item.frags.forEach(function(r){var n=t.ctab.frags.get(r).calcBBox(t.ctab,r,t);n&&(e=e?u.default.union(e,n):n)}),e&&(e=e.extend(b,b)),e},o.prototype.draw=function(t,e){var r=this.calcBBox(t);if(!r)return console.error("Abnormal situation, empty fragments 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t.paper.rect(o.x,o.y,i.x-o.x,i.y-o.y,0).attr(r)},o.prototype.drawHighlight=function(t){var e=t.ctab.rgroups.keyOf(this);if(!e)return console.error("Abnormal situation, fragment does not belong to the render"),null;var r=this._draw(t,e,t.options.highlightStyle);return t.ctab.addReObjectPath("highlighting",this.visel,r),this.item.frags.forEach(function(e,r){t.ctab.frags.get(r).drawHighlight(t)}),r},o.prototype.show=function(t,e,r){var n=this,o=this.draw(t.render,r);Object.keys(o).forEach(function(e){for(;o[e].length>0;)t.addReObjectPath(e,n.visel,o[e].shift(),null,!0)})},r.default=o},{"../../util/box2abs":682,"../../util/scale":685,"../../util/vec2":686,"../draw":585,"../util":601,"./reobject":595}],597:[function(t,e,r){"use strict";function n(t){return t&&t.__esModule?t:{default:t}}function o(t){this.init("rxnArrow"),this.item=t}Object.defineProperty(r,"__esModule",{value:!0});var 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