rdkit.Chem.rdMolHash module¶
Module containing functions to generate hashes for molecules
- class rdkit.Chem.rdMolHash.HashFunction¶
Bases:
enum
- AnonymousGraph = rdkit.Chem.rdMolHash.HashFunction.AnonymousGraph¶
- ArthorSubstructureOrder = rdkit.Chem.rdMolHash.HashFunction.ArthorSubstructureOrder¶
- AtomBondCounts = rdkit.Chem.rdMolHash.HashFunction.AtomBondCounts¶
- CanonicalSmiles = rdkit.Chem.rdMolHash.HashFunction.CanonicalSmiles¶
- DegreeVector = rdkit.Chem.rdMolHash.HashFunction.DegreeVector¶
- ElementGraph = rdkit.Chem.rdMolHash.HashFunction.ElementGraph¶
- ExtendedMurcko = rdkit.Chem.rdMolHash.HashFunction.ExtendedMurcko¶
- HetAtomProtomer = rdkit.Chem.rdMolHash.HashFunction.HetAtomProtomer¶
- HetAtomProtomerv2 = rdkit.Chem.rdMolHash.HashFunction.HetAtomProtomerv2¶
- HetAtomTautomer = rdkit.Chem.rdMolHash.HashFunction.HetAtomTautomer¶
- HetAtomTautomerv2 = rdkit.Chem.rdMolHash.HashFunction.HetAtomTautomerv2¶
- Mesomer = rdkit.Chem.rdMolHash.HashFunction.Mesomer¶
- MolFormula = rdkit.Chem.rdMolHash.HashFunction.MolFormula¶
- MurckoScaffold = rdkit.Chem.rdMolHash.HashFunction.MurckoScaffold¶
- NetCharge = rdkit.Chem.rdMolHash.HashFunction.NetCharge¶
- RedoxPair = rdkit.Chem.rdMolHash.HashFunction.RedoxPair¶
- Regioisomer = rdkit.Chem.rdMolHash.HashFunction.Regioisomer¶
- SmallWorldIndexBR = rdkit.Chem.rdMolHash.HashFunction.SmallWorldIndexBR¶
- SmallWorldIndexBRL = rdkit.Chem.rdMolHash.HashFunction.SmallWorldIndexBRL¶
- names = {'AnonymousGraph': rdkit.Chem.rdMolHash.HashFunction.AnonymousGraph, 'ArthorSubstructureOrder': rdkit.Chem.rdMolHash.HashFunction.ArthorSubstructureOrder, 'AtomBondCounts': rdkit.Chem.rdMolHash.HashFunction.AtomBondCounts, 'CanonicalSmiles': rdkit.Chem.rdMolHash.HashFunction.CanonicalSmiles, 'DegreeVector': rdkit.Chem.rdMolHash.HashFunction.DegreeVector, 'ElementGraph': rdkit.Chem.rdMolHash.HashFunction.ElementGraph, 'ExtendedMurcko': rdkit.Chem.rdMolHash.HashFunction.ExtendedMurcko, 'HetAtomProtomer': rdkit.Chem.rdMolHash.HashFunction.HetAtomProtomer, 'HetAtomProtomerv2': rdkit.Chem.rdMolHash.HashFunction.HetAtomProtomerv2, 'HetAtomTautomer': rdkit.Chem.rdMolHash.HashFunction.HetAtomTautomer, 'HetAtomTautomerv2': rdkit.Chem.rdMolHash.HashFunction.HetAtomTautomerv2, 'Mesomer': rdkit.Chem.rdMolHash.HashFunction.Mesomer, 'MolFormula': rdkit.Chem.rdMolHash.HashFunction.MolFormula, 'MurckoScaffold': rdkit.Chem.rdMolHash.HashFunction.MurckoScaffold, 'NetCharge': rdkit.Chem.rdMolHash.HashFunction.NetCharge, 'RedoxPair': rdkit.Chem.rdMolHash.HashFunction.RedoxPair, 'Regioisomer': rdkit.Chem.rdMolHash.HashFunction.Regioisomer, 'SmallWorldIndexBR': rdkit.Chem.rdMolHash.HashFunction.SmallWorldIndexBR, 'SmallWorldIndexBRL': rdkit.Chem.rdMolHash.HashFunction.SmallWorldIndexBRL}¶
- values = {1: rdkit.Chem.rdMolHash.HashFunction.AnonymousGraph, 2: rdkit.Chem.rdMolHash.HashFunction.ElementGraph, 3: rdkit.Chem.rdMolHash.HashFunction.CanonicalSmiles, 4: rdkit.Chem.rdMolHash.HashFunction.MurckoScaffold, 5: rdkit.Chem.rdMolHash.HashFunction.ExtendedMurcko, 6: rdkit.Chem.rdMolHash.HashFunction.MolFormula, 7: rdkit.Chem.rdMolHash.HashFunction.AtomBondCounts, 8: rdkit.Chem.rdMolHash.HashFunction.DegreeVector, 9: rdkit.Chem.rdMolHash.HashFunction.Mesomer, 10: rdkit.Chem.rdMolHash.HashFunction.HetAtomTautomer, 11: rdkit.Chem.rdMolHash.HashFunction.HetAtomProtomer, 12: rdkit.Chem.rdMolHash.HashFunction.RedoxPair, 13: rdkit.Chem.rdMolHash.HashFunction.Regioisomer, 14: rdkit.Chem.rdMolHash.HashFunction.NetCharge, 15: rdkit.Chem.rdMolHash.HashFunction.SmallWorldIndexBR, 16: rdkit.Chem.rdMolHash.HashFunction.SmallWorldIndexBRL, 17: rdkit.Chem.rdMolHash.HashFunction.ArthorSubstructureOrder, 18: rdkit.Chem.rdMolHash.HashFunction.HetAtomTautomerv2, 19: rdkit.Chem.rdMolHash.HashFunction.HetAtomProtomerv2}¶
- rdkit.Chem.rdMolHash.MolHash((Mol)mol, (HashFunction)func[, (bool)useCxSmiles=False[, (int)cxFlagsToSkip=0]]) str : ¶
Generate a hash for a molecule. The func argument determines which hash is generated.
- C++ signature :
std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolHash(RDKit::ROMol,RDKit::MolHash::HashFunction [,bool=False [,unsigned int=0]])