From: Egon W. <ego...@gm...> - 2008-10-19 19:27:51
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On Sun, Oct 19, 2008 at 9:23 PM, Rajarshi Guha <rg...@in...> wrote: > On Oct 19, 2008, at 3:14 PM, Egon Willighagen wrote: >> Please be more specific and list the bug numbers. > > 2032597 - > https://sourceforge.net/tracker2/?func=detail&aid=2032597&group_id=20024&atid=120024 > > 1955638 - > https://sourceforge.net/tracker2/?func=detail&aid=1955638&group_id=20024&atid=120024 > > 2031509 - > https://sourceforge.net/tracker2/?func=detail&aid=2031509&group_id=20024&atid=120024 > > Also, the following bug was posted on the list for discussion, but nobody > replied. I think this can be a major source of inconsistency and needs to be > addressed, ASAP. > > 2101109 - > https://sourceforge.net/tracker2/?func=detail&aid=2101109&group_id=20024&atid=120024 OK, please mark them as CDK 1.2.x. As they are release blockers, please mark them priority 9. > The atom typing overwriting bug is easy to fix - just needs to be discussed > and implemented. Since we are in freeze, I'd welcome clear JavaDoc for the current method, and possible an extra method for what we decided we really wanted. > The VdW bug is also easy to fix - we just need to agree on > whether to use covalent radii (atom type dependent) or VdW radii (atom type > independent) This was for the TPSA, not? You suggested to use VdW, right? Sounded reasonable. Egon -- ---- http://chem-bla-ics.blogspot.com/ |