Bugs item #2996386, was opened at 2010-05-04 09:22 Message generated for change (Tracker Item Submitted) made by ergo70 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2996386&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: Command-line Tools Group: 2.2.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Ernst-Georg Schmid (ergo70) Assigned to: Nobody/Anonymous (nobody) Summary: Inconsistent stereo matching? Initial Comment: if I convert from emory_2 to SMILES I get c1ccc2c(c1)nc([nH]2)S[C@@H](C(=O)Nc1ccccc1)C, but when I put c1ccc2c(c1)nc([nH]2)S[C@@H](C(=O)Nc1ccccc1)C in the 'Convert only molecules matching SMARTS:' box, nothing is converted. BUT When I convert from c1ccc2c(c1)nc([nH]2)S[C@@H](C(=O)Nc1ccccc1)C to any other format it works. This can also be reproduced with code using OBSmartsPattern, so it's not a problem of the command line tools. Why is it matching when the molecule is generated from SMILES but not when it was generated from V2000? It should be the same molecule internally, right? regards, Ernst-Georg Schmid ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2996386&group_id=40728 ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
