rdkit.Chem.Pharm2D.Matcher module¶
functionality for finding pharmacophore matches in molecules
See Docs/Chem/Pharm2D.triangles.jpg for an illustration of the way pharmacophores are broken into triangles and labelled.
See Docs/Chem/Pharm2D.signatures.jpg for an illustration of bit numbering
- rdkit.Chem.Pharm2D.Matcher.GetAtomsMatchingBit(sigFactory, bitIdx, mol, dMat=None, justOne=0, matchingAtoms=None)¶
Returns a list of lists of atom indices for a bit
Arguments
sigFactory: a SigFactory
bitIdx: the bit to be queried
mol: the molecule to be examined
dMat: (optional) the distance matrix of the molecule
justOne: (optional) if this is nonzero, only the first match will be returned.
matchingAtoms: (optional) if this is nonzero, it should contain a sequence of sequences with the indices of atoms in the molecule which match each of the patterns used by the signature.
Returns
a list of tuples with the matching atoms
- exception rdkit.Chem.Pharm2D.Matcher.MatchError¶
Bases:
Exception