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