Bugs item #3260882, was opened at 2011-03-30 18:37 Message generated for change (Tracker Item Submitted) made by chrismorl You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3260882&group_id=40728
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: Library Functions Group: 2.3.x Status: Open Resolution: None Priority: 8 Private: No Submitted By: Chris Morley (chrismorl) Assigned to: Nobody/Anonymous (nobody) Summary: InChI wrong on some cis/trans isomers Initial Comment: >From these two molecules: c1ccc2cc(c(cc2c1)C(=O)N/N=C/3\c4ccccc4NC3=O)O ZINC00045914 c1ccc2cc(c(cc2c1)C(=O)N/N=C\3/c4ccccc4NC3=O)O ZINC00045915 InChIFormat produces the same output: InChI=1S/C19H13N3O3/c23-16-10-12-6-2-1-5-11(12)9-14(16)18(24)22-21-17-13-7-3-4-8-15(13)20-19(17)25/h1-10,23H,(H,22,24)(H,20,21,25) but they should not be the same: there is no /b layer. The canonical smiles are correctly different. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3260882&group_id=40728 ------------------------------------------------------------------------------ Create and publish websites with WebMatrix Use the most popular FREE web apps or write code yourself; WebMatrix provides all the features you need to develop and publish your website. http://p.sf.net/sfu/ms-webmatrix-sf _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
