rdkit.Chem.FunctionalGroups module¶
- rdkit.Chem.FunctionalGroups.BuildFuncGroupHierarchy(fileNm=None, data=None, force=False)¶
- rdkit.Chem.FunctionalGroups.CreateMolFingerprint(mol, hierarchy)¶
- class rdkit.Chem.FunctionalGroups.FGHierarchyNode(name, patt, smarts='', label='', rxnSmarts='', parent=None)¶
Bases:
object- children = None¶
- label = ''¶
- name = ''¶
- parent = None¶
- pattern = None¶
- removalReaction = None¶
- rxnSmarts = ''¶
- smarts = ''¶
- exception rdkit.Chem.FunctionalGroups.FuncGroupFileParseError¶
Bases:
ValueError
