Package rdkit :: Package Chem :: Module SATIS

Module SATIS

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))