Package rdkit :: Package Chem :: Module SATIS
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Module SATIS

source code

Functionality for SATIS typing atoms

Functions [hide private]
 
SATISTypes(mol, neighborsToInclude=4)
returns SATIS codes for all atoms in a molecule
source code
Variables [hide private]
  _debug = 0
  aldehydePatt = <rdkit.Chem.rdchem.Mol object>
  ketonePatt = <rdkit.Chem.rdchem.Mol object>
  amidePatt = <rdkit.Chem.rdchem.Mol object>
  esterPatt = <rdkit.Chem.rdchem.Mol object>
  carboxylatePatt = <rdkit.Chem.rdchem.Mol object>
  carboxylPatt = <rdkit.Chem.rdchem.Mol object>
  specialCases = ((<rdkit.Chem.rdchem.Mol object>, 97), (<rdkit....
  __package__ = 'rdkit.Chem'

Imports: Chem, xrange


Function Details [hide private]

SATISTypes(mol, neighborsToInclude=4)

source code 
returns SATIS codes for all atoms in a molecule

The SATIS definition used is from:
J. Chem. Inf. Comput. Sci. _39_ 751-757 (1999)

each SATIS code is a string consisting of _neighborsToInclude_ + 1
2 digit numbers

**Arguments**

  - mol: a molecule

  - neighborsToInclude (optional): the number of neighbors to include
    in the SATIS codes

**Returns**

  a list of strings nAtoms long


Variables Details [hide private]

specialCases

Value:
((<rdkit.Chem.rdchem.Mol object>, 97),
 (<rdkit.Chem.rdchem.Mol object>, 96),
 (<rdkit.Chem.rdchem.Mol object>, 98),
 (<rdkit.Chem.rdchem.Mol object>, 95),
 (<rdkit.Chem.rdchem.Mol object>, 94),
 (<rdkit.Chem.rdchem.Mol object>, 93))