Package rdkit :: Package Chem :: Package Pharm2D :: Module Matcher
[hide private]
[frames] | no frames]

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
  __package__ = 'rdkit.Chem.Pharm2D'

Imports: Chem, Utils, types


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