rdkit.Chem.Pharm2D.Matcher module — The RDKit 2016.09.1 documentation

# 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`