On 12/10/2010 15:51, Geoffrey Hutchison wrote: > > On Oct 12, 2010, at 4:42 AM, Noel O'Boyle wrote: > >>>> There may be other side effects I'm not aware of. Just before a release is >>>> not a good time to commit something like this (5 years ago would have been >>>> better), so I've just attached a patch (changes to 11 code lines), if you >>>> want to try it. >>> >>> I'll check it out...although I'm cautious also. >> >> Wow - if that works, it looks much better. Where have you been hiding >> this code? :-) > > I suggest a vote. We can try careful testing over the next week, since we > have much better testing sets now, or we can hold off on this patch for > 2.3.1. I can say that ".0" releases get a *lot* of testing by outside users, > and we'd probably find any mistakes quickly. > > My vote is to wait for 2.3.1 on this particular change. > > In any case, I'd suggest we make a more conservative change to address the > COO- issue and add a PDB filter.
I think we all agree that this change should not be made for v2.3.0. I have corrected two molecules in formularesults.txt and added a rule so that formulatest passes. However, the source SMILES from the venerable attype.00.smi look suspicious: CCSC1=NCCN1.OP(=O)=O LABOTEST_LT-I_Mi_22 phosphonic_acid CCSC(=N)N.OP(=O)=O LABOTEST_LT-I_Mi_28 phosphonic_acid Don't these contain metaphosphoric, not phosphonic, acid? Chris ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
