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'>)