rdkit.Chem.rdCIPLabeler module

Module containing a function to assign stereochemical labels” based on an accurate CIP rules implementation. This algoritm is a port of https://github.com/SiMolecule/centres, which was originally written by John Mayfield. The original algorithm is described in:

Hanson, R. M., Musacchio, S., Mayfield, J. W., Vainio, M. J., Yerin, A., Redkin, D. Algorithmic Analysis of Cahn–Ingold–Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation. J. Chem. Inf. Model. 2018, 58, 1755-1765.

exception rdkit.Chem.rdCIPLabeler.MaxIterationsExceeded

Bases: RuntimeError