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 = Chem.MolFromSmarts('[CD2]=[OD1]')

ketonePatt = Chem.MolFromSmarts('[CD3]=[OD1]')

amidePatt = Chem.MolFromSmarts('[CD3](=[OD1])-[#7]')

esterPatt = Chem.MolFromSmarts('C(=[OD1])-O-[#6]')

carboxylatePatt = Chem.MolFromSmarts('C(=[OD1])-[OX1]')

carboxylPatt = Chem.MolFromSmarts('C(=[OD1])-[OX2]')

specialCases = carboxylatePatt, 97, (esterPatt, 96), (carboxyl...

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:

carboxylatePatt, 97, (esterPatt, 96), (carboxylPatt, 98), (amidePatt, 
95), (ketonePatt, 94), (aldehydePatt, 93)