rdkit.Chem.Pharm2D.Matcher

Package rdkit :: Package Chem :: Package Pharm2D :: Module Matcher |
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# Module Matcher

source code

    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

Classes | [hide private]
| MatchError

Functions | [hide private]
GetAtomsMatchingBit(sigFactory, bitIdx, mol, dMat=None, justOne=0, matchingAtoms=None) Returns a list of lists of atom indices for a bit | source code

Variables | [hide private]
| _verbose = `0`

Imports: Utils, types, exceptions

Function Details | [hide private]

### GetAtomsMatchingBit(sigFactory, bitIdx, mol, dMat=None, justOne=0, matchingAtoms=None) | source code
    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