public FingerprintChemHasseNode(string StrMolecule, HasseNodeTypes ElementType, string debugInfo) : base(ElementType, debugInfo) { ChemObject = new IndigoChemistry(); if (ElementType == HasseNodeTypes.ROOT) { this.keystring = "0"; } else if (Convert.ToBoolean(ElementType & HasseNodeTypes.FRAGMENT)) // is fragment { // molecule = null; hFingerprint = ChemObject.GetEmptyHasseFingerPrint(); hFingerprint.FromHex(StrMolecule); base.size = hFingerprint.bitCount; this.keystring = StrMolecule; return; } else { ChemObject.InitMolecule(StrMolecule); this.keystring = ChemObject.keystr; _isvalid = ChemObject.ChemistryIsValid; hFingerprint = ChemObject.GetHasseFingerPrint(); base.size = hFingerprint.bitCount; } }
public FingerPrintChemHasseNode(IndigoChemistry mol, HasseNodeTypes ElementType, HasseNodeCollection globalElementCollection, string debugInfo) : base(ElementType, globalElementCollection, debugInfo) { if (ElementType == HasseNodeTypes.ROOT) { // molecule = null; this.keyString = ""; return; } ChemObject = mol; this.keyString = ChemObject.keystr; _isvalid = ChemObject.ChemistryIsValid; base.size = ChemObject.heavyAtomCount; }
public ChemHasseNode(IndigoChemistry mol, HasseNodeTypes ElementType, string debugInfo) : base(ElementType, debugInfo) { if (ElementType == HasseNodeTypes.ROOT) { // molecule = null; this.keystring = "{}"; return; } ChemObject = mol; this.keystring = ChemObject.keystr; _isvalid = ChemObject.ChemistryIsValid; base.size = ChemObject.heavyAtomCount; hFingerprint = ChemObject.GetHasseFingerPrint(); }
public FingerPrintChemHasseNode(string StrMolecule, HasseNodeTypes ElementType, HasseNodeCollection globalElementCollection, string debugInfo) : base(ElementType, globalElementCollection, debugInfo) { ChemObject = new IndigoChemistry(); if (ElementType == HasseNodeTypes.ROOT) { this.keyString = "0"; } else { ChemObject.InitMolecule(StrMolecule); this.keyString = ChemObject.keystr; _isvalid = ChemObject.ChemistryIsValid; base.size = ChemObject.heavyAtomCount; } }
public ChemHasseNode(string StrMolecule, HasseNodeTypes ElementType, string debugInfo) : base(ElementType, debugInfo) { ChemObject = new IndigoChemistry(); if (ElementType == HasseNodeTypes.ROOT) { this.keystring = "{}"; } else { ChemObject.InitMolecule(StrMolecule); this.keystring = ChemObject.keystr; _isvalid = ChemObject.ChemistryIsValid; base.size = ChemObject.heavyAtomCount; hFingerprint = ChemObject.GetHasseFingerPrint(); } }