查看 RDKit中的hash 函数

from rdkit import Chemfrom rdkit.Chem import rdMolHashimport rdkitfrom pprint import pprint# View all of the MolHash hashing functions types with the names method.molhashf = rdMolHash.HashFunction.namespprint(molhashf)

输出：

{ 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, HetAtomTautomer : rdkit.Chem.rdMolHash.HashFunction.HetAtomTautomer, 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}

获取分子的AnonymousGraph的hash的smiles形式, 忽略原子仅仅考虑连接方式。

示例代码：

s = Chem.MolFromSmiles( CC(C(C1=CC(=C(C=C1)O)O)O)N(C)C(=O)OCC2=CC=CC=C2 )display(s)anony_s = rdMolHash.MolHash(s,rdkit.Chem.rdMolHash.HashFunction.AnonymousGraph )display(Chem.MolFromSmiles(anony_s))print( AnonymousGraph ,anony_s)

输出：

|ElementGraph ：忽略bond order

# Generate MolHashes for molecule s with all defined hash functions.for i, j in molhashf.items(): print(i, rdMolHash.MolHash(s, j))

输出：

AnonymousGraph **(***1*****1)*(*)*(*)*(*)*1***(*)*(*)*1ElementGraph CC(C(O)C1CCC(O)C(O)C1)N(C)C(O)OCC1CCCCC1CanonicalSmiles CC(C(O)c1ccc(O)c(O)c1)N(C)C(=O)OCc1ccccc1MurckoScaffold c1ccc(CCNCOCc2ccccc2)cc1ExtendedMurcko *c1ccc(C(*)C(*)N(*)C(=*)OCc2ccccc2)cc1*MolFormula C18H21NO5AtomBondCounts 24,25DegreeVector 0,8,10,6Mesomer CC(C(O)[C]1[CH][CH][C](O)[C](O)[CH]1)N(C)[C]([O])OC[C]1[CH][CH][CH][CH][CH]1_0HetAtomTautomer CC(C([O])[C]1[CH][CH][C]([O])[C]([O])[CH]1)N(C)[C]([O])OC[C]1[CH][CH][CH][CH][CH]1_3_0HetAtomProtomer CC(C([O])[C]1[CH][CH][C]([O])[C]([O])[CH]1)N(C)[C]([O])OC[C]1[CH][CH][CH][CH][CH]1_3RedoxPair CC(C(O)[C]1[CH][CH][C](O)[C](O)[CH]1)N(C)[C]([O])OC[C]1[CH][CH][CH][CH][CH]1Regioisomer *C.*CCC.*O.*O.*O.*OC(=O)N(*)*.C.c1ccccc1.c1ccccc1NetCharge 0SmallWorldIndexBR B25R2SmallWorldIndexBRL B25R2L10ArthorSubstructureOrder 00180019010012000600009b000000