On Oct 13, 2010, at 9:06 AM, Chris Morley wrote: > 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?
Considering we don't know the origin of these SMILES, I have no idea what the problem is -- whether someone intended to generate phosphonic acid and wrote the wrong SMILES, whether some ancient version of Babel generated the SMILES from another file incorrectly, or whether the SMILES is correct, and the name is wrong. :-) I think it's OK to assume the SMILES is what it is, and interpret as metaphosphoric. -Geoff ------------------------------------------------------------------------------ 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
