rdkit.Chem.SATIS module¶
Functionality for SATIS typing atoms
- rdkit.Chem.SATIS.SATISTypes(mol, neighborsToInclude=4)¶
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