kekule
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Open source JavaScript toolkit for chemoinformatics
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Kekule.chemicalElementsData=[{symbol:"H",casId:"1333-74-0",group:1,period:1,name:"Hydrogen",atomicNumber:1,chemicalSerie:"Nonmetals",phase:"Gas",radiiCova:.37,radiiVdw:1.2,paulingE:2.2,naturalMass:1.00794075382579},{symbol:"He",casId:"7440-59-7",group:18,period:1,name:"Helium",atomicNumber:2,chemicalSerie:"Noble Gasses",phase:"Gas",radiiCova:.32,radiiVdw:1.4,naturalMass:4.002601902393709},{symbol:"Li",casId:"7439-93-2",group:1,period:2,name:"Lithium",atomicNumber:3,chemicalSerie:"Alkali Metals",phase:"Solid",radiiCova:.32,radiiVdw:2.2,paulingE:.98,naturalMass:6.9400376247955},{symbol:"Be",casId:"7440-41-7",group:2,period:2,name:"Beryllium",atomicNumber:4,chemicalSerie:"Alkali Earth 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i?i[e]:null},getAtomicNumber:function(a){var e=Kekule.ChemicalElementsDataUtil._getElementInfoBySymbol(a);return e?e.atomicNumber:0},getElementSymbol:function(a){var e=Kekule.ChemicalElementsDataUtil._getElementInfoByAtomicNumber(a);return e?e.symbol:null},isAtomicNumberAvailable:function(a){return!!Kekule.ChemicalElementsDataUtil._getElementInfoByAtomicNumber(a)},isElementSymbolAvailable:function(a){return Kekule.ChemicalElementsDataUtil.getAtomicNumber(a)>0},getAllElementSymbols:function(){for(var a=[],e=Kekule.chemicalElementsData,i=0,m=e.length;i<m;++i)a.push(e[i].symbol);return a}},Kekule.IsotopeAliasUtil={enableAlias:!0,ALIAS:[{alias:"D",atomicNumber:1,massNumber:2}],getAllAlias:function(){return Kekule.IsotopeAliasUtil.enableAlias?Kekule.IsotopeAliasUtil.ALIAS:[]},getAliasInfo:function(a){for(var e=Kekule.IsotopeAliasUtil.getAllAlias(),i=0,m=e.length;i<m;++i){var s=e[i];if(s.alias===a)return Object.extend(Kekule.IsotopesDataUtil.getIsotopeInfo(s.atomicNumber,s.massNumber),{isotopeAlias:a})}return null},getAlias:function(a,e){for(var i=Kekule.IsotopeAliasUtil.getAllAlias(),m=0,s=i.length;m<s;++m){var r=i[m];if(r.atomicNumber===a&&r.massNumber===e)return r.alias}return null}},Kekule.IsotopesDataUtil={_getElementItem:function(a){var e;if(e="number"==typeof a?a:Kekule.ChemicalElementsDataUtil.getAtomicNumber(a),!(s=Kekule.isotopesData[e-1])||s.atomicNumber!=e)for(var i=0,m=Kekule.isotopesData.length;i<m;++i){var s;if((s=Kekule.isotopesData[i])&&s.atomicNumber==e)break}return s},getAllIsotopeInfos:function(a){var e=Kekule.IsotopesDataUtil._getElementItem(a);return e?e.isotopes:null},getIsotopeInfo:function(a,e){var i=null;if(!e&&"string"==typeof a&&(i=Kekule.IsotopeAliasUtil.getAliasInfo(a)))return i;var m=Kekule.IsotopesDataUtil._getElementItem(a),s=m.isotopes;if(s){if(e)for(var r=0,t=s.length;r<t&&(!(i=s[r])||i.massNumber!=e);++r);else 1===s.length&&(i=s[0]);if(i)return i.elementSymbol=m.elementSymbol,i}return null},getIsotopeInfoById:function(a){var e=Kekule.IsotopesDataUtil.getIsotopeIdDetail(a);return Kekule.IsotopesDataUtil.getIsotopeInfo(e.symbol,e.massNumber)},isMassNumberAvailable:function(a,e){return!!Kekule.IsotopesDataUtil.getIsotopeInfo(a,e)},getIsotopeId:function(a,e){if("string"!=typeof a||e){var i=Kekule.IsotopeAliasUtil.getAlias(a,e);if(i)return i}else{if(Kekule.IsotopeAliasUtil.getAliasInfo(a))return a}var m=Kekule.ChemicalElementsDataUtil.getElementInfo(a);if(!m)return null;var s=m.symbol;return e?s+e.toString():s},getIsotopeIdDetail:function(a){if(!a)return null;for(var e="",i="",m=0,s=a.length;m<s;++m){var r=a.charAt(m);r>="0"&&r<="9"?i+=r:e+=r}var t=i?parseInt(i,10):null,l={symbol:e};return t&&(l.massNumber=t),l},isIsotopeIdAvailable:function(a){var e=Kekule.IsotopesDataUtil.getIsotopeIdDetail(a);if(Kekule.IsotopeAliasUtil.getAliasInfo(a))return!0;var i=Kekule.ChemicalElementsDataUtil.isElementSymbolAvailable(e.symbol);i&&e.massNum&&(i=!!Kekule.IsotopesDataUtil.getIsotopeInfo(e.symbol,e.massNum));return i}},Kekule.AtomTypeDataUtil={getAtomTypeInfoObj:function(a){var e;e="number"==typeof a?a:Kekule.ChemicalElementsDataUtil.getAtomicNumber(a);var i=Kekule.structGenAtomTypesData[e-1];if(i&&i.atomicNumber==e)return i;for(var m=0,s=Kekule.structGenAtomTypesData.length;m<s;++m)if((i=Kekule.structGenAtomTypesData[m])&&i.atomicNumber==e)return i;return null},getAllAtomTypes:function(a){var e=Kekule.AtomTypeDataUtil.getAtomTypeInfoObj(a);return e?e.atomTypes:null},getAtomTypeFromId:function(a,e){if(!a){for(var i="",m=0,s=e.length;m<s;++m){var r=e.chatAt(m);(r<"0"||r>"9")&&(i+=r)}a=i}if(a){var t=Kekule.AtomTypeDataUtil.getAllAtomTypes(a);for(m=0,s=t.length;m<s;++m)if(t[m].id==e)return t[m]}return null}};