rdkit.Chem.FragmentCatalog module¶
- class rdkit.Chem.FragmentCatalog.BitGainsInfo¶
Bases:
object
- description = ''¶
- gain = 0.0¶
- id = -1¶
- nPerClass = None¶
- rdkit.Chem.FragmentCatalog.BuildAdjacencyList(catalog, bits, limitInclusion=1, orderLevels=0)¶
- rdkit.Chem.FragmentCatalog.GetMolsMatchingBit(mols, bit, fps)¶
- rdkit.Chem.FragmentCatalog.ProcessGainsFile(fileName, nToDo=-1, delim=',', haveDescriptions=1)¶
- rdkit.Chem.FragmentCatalog.message(msg, dest=<_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>)¶