From: SourceForge.net <no...@so...> - 2011-06-17 19:37:20
|
Patches item #3319099, was opened at 2011-06-17 14:48 Message generated for change (Comment added) made by rajarshi You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3319099&group_id=20024 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: cdk-1.4.x >Group: Accepted >Status: Closed >Resolution: Accepted Priority: 5 Private: No Submitted By: Egon Willighagen (egonw) Assigned to: Nobody/Anonymous (nobody) Summary: Volume descriptor Initial Comment: I implemented an algorithm published a few years ago to heuristically estimate the volume of a molecule, and wrapped this as molecular descriptor. 7 patches in total, aimed at CDK 1.4.x. ---------------------------------------------------------------------- >Comment By: Rajarshi Guha (rajarshi) Date: 2011-06-17 15:37 Message: Applied and pushed. (Next it'd be nice to squash some of the patches) ---------------------------------------------------------------------- Comment By: Egon Willighagen (egonw) Date: 2011-06-17 15:21 Message: Three additional patches attached, fixing 'Van der Waals', adding two units tests for the expected behavior for unsupported elements, and three additional unit tests from the Supp Info. ---------------------------------------------------------------------- Comment By: Rajarshi Guha (rajarshi) Date: 2011-06-17 14:53 Message: Looks good. I'd just put in a few more tests * some more molecules from the paper * some cases where an unsupported atom is present Also Vanderwaals should be 'Van der Waals' Otherwise good to go. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3319099&group_id=20024 |