Bugs item #3516413, was opened at 2012-04-10 04:39 Message generated for change (Tracker Item Submitted) made by ssorgatem You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3516413&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: File Translation Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: ssorgatem (ssorgatem) Assigned to: Nobody/Anonymous (nobody) Summary: Some OpenBabel-generated mol files won't be read by RDkit Initial Comment: Not sure if this is OpenBabel's or RDkit's fault. I was converting some molecules from mol2 to mol using OpenBabel 2.3.1, then doing some other things on them with RDkit. But there are some molecules that RDkit won't parse after the conversion. I attach a test case, with a molecule from ZINC. If I download the SDF from ZINC, RDkit parses it happily, but if I convert from mol2 to SDF or mol, the result won't be read by RDkit. So it looks like a conversion problem (I may be wrong). Thank you, Adrià <ssorga...@gmail.com> ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3516413&group_id=40728 ------------------------------------------------------------------------------ Better than sec? Nothing is better than sec when it comes to monitoring Big Data applications. Try Boundary one-second resolution app monitoring today. Free. http://p.sf.net/sfu/Boundary-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
