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[Cdk-devel] [ cdk-Patches-3476966 ] Patch that sets electron count for bond orders
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From: SourceForge.net <no...@so...> - 2012-01-22 08:20:56
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Patches item #3476966, was opened at 2012-01-21 04:26 Message generated for change (Comment added) made by egonw You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3476966&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: Needs Review Status: Open Resolution: None Priority: 5 Private: No Submitted By: Egon Willighagen (egonw) Assigned to: Nobody/Anonymous (nobody) Summary: Patch that sets electron count for bond orders Initial Comment: Rich made a strong point about file format limitations, and statement about decent electron counts for bonds: http://depth-first.com/articles/2012/01/11/on-the-futility-of-extending-the-molfile-format/ Since the CDK supports this, I guess it was about time to actually start using it... So, this patch automatically sets electron count when a particular bond order is chosen. I prefer this in cdk-1.4.x as it should have set this from the start, and while the electron count = 0 right now, I doubt any code is in fact using it. Still, being an API change, I prefer two reviewers. ---------------------------------------------------------------------- >Comment By: Egon Willighagen (egonw) Date: 2012-01-22 00:20 Message: Downloading the 3rd patch works fine for me, but I had yesterday also trouble downloading a patch from SF, which only could be downloaded half.. I guess the same problem. But before we can continue this patch, we first need to resolve that debug logger thingy... ---------------------------------------------------------------------- Comment By: Rajarshi Guha (rajarshi) Date: 2012-01-21 10:43 Message: the first 2 patches look fine; but patch 3 seems to be corrupted as nothing gets downloaded ---------------------------------------------------------------------- Comment By: Egon Willighagen (egonw) Date: 2012-01-21 04:28 Message: Oh, forgot to mention that... this set of patches caused many failing unit tests in datadebug... so it needs this patch to be applied too: https://sourceforge.net/tracker/?func=detail&aid=3476964&group_id=20024&atid=320024 which makes the logging tool final static in the datadebug classes. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3476966&group_id=20024 |