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