Hi all, is anyone using IAtomParity in their software? If so, please let me know as soon as possible, as I am working on a patch in this area and need to decide on:
1. replace it with something CLOCKWISE, ANTI_CLOCKWISE, as used by e.g. SMILES 2. generalize the stereochemistry framework to support both IAtomParity is based on 3D coordinates, resulting in a unique -1 or 1 value, reflecting the absolute stereochemistry. Egon -- Post-doc @ Uppsala University Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
