Dear CDK-Developers, a small feedback from a CDK using project: We have successfully migrated Scaffold Hunter [1] to CDK 1.5.11 (from Version 1.4.19) (not release yet, but will be in the near feature). We had a close look on before-after-upgrade-differences in the process of importing datasets and the scaffold tree generation. So far all differences turned out to be Problems in the old CDK, that are corrected in the 1.5 Version, e.g.:
- Chiral SMILES are working now - Aromatic Rings are detected correctly in our examples (before it failed in many many cases) (as far i can tell you as a non-chemist) - The SDF-Reader is more robust and eats all test datasets (before: 9 of 16) - SMILES generation is a hell of a lot faster - In general less exceptions that need to be handled Long story short: Thank you for the good work! Regards, Till [1] http://scaffoldhunter.sourceforge.net/ -- Dipl.-Inf. Till Schäfer TU Dortmund University Chair 11 - Algorithm Engineering Otto-Hahn-Str. 14 / Room 237 44227 Dortmund, Germany e-mail: till.schae...@cs.tu-dortmund.de phone: +49(231)755-7706 fax: +49(231)755-7740 web: http://ls11-www.cs.uni-dortmund.de/staff/schaefer pgp: https://keyserver2.pgp.com/vkd/SubmitSearch.event?&&SearchCriteria=0xD84DED79 ------------------------------------------------------------------------------ _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
