rdkit.Chem.FragmentCatalog module — The RDKit 2025.09.6 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'>)