This project is about an algorithm to compute molecular graph descriptors
stereochemistry of the molecular structure, based on our previously
introduced signature molecular descriptor.
The algorithm can generate two types of descriptors, one which is
compliant with the Cahn-Ingold-Prelog priority
rules, and a faster one based on our previous definition of a directed
acyclic graph that is augmented to a chiral molecular graph.
performance of the algorithm in terms of speed as a canonicalizer as well as in
modeling and predicting bioactivity has been evaluated, showing an overall
better performance than other molecular descriptors, particularly
relevant in modeling stereoselective biochemical reactions.
Project page: http://sourceforge.net/projects/molsig/
Carbonell P, Carlsson L, Faulon JL. The stereo signature molecular descriptor. J. Chem. Inf. Model., submitted.