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(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 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();
}
}
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();
}
}
