rdkit.Chem.FragmentCatalog module — The RDKit 2016.09.1 documentation

# 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'>)