Bugs item #3537207, was opened at 2012-06-22 09:07 Message generated for change (Tracker Item Submitted) made by cjames53 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3537207&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: 5 Private: No Submitted By: Craig (cjames53) Assigned to: Nobody/Anonymous (nobody) Summary: gen2D fails on ordinary molecule Initial Comment: If you try to generate 2D coordinates for the SMILES below, it fails and produces no output. The exact same command works correctly for OpenBabel 2.2.x. echo "CCCCCCC(C)(C)c1cc(OC)c(c(OC)c1)[C@H]1C=C(CO)[C@@H]2C[C@H]1C2(C)C HU 308" | babel -i smi -o sdf --gen2d If you leave off the --gen2D option, it produces a correct SDF. This is fairly ordinary molecule, HU-308, a DEA Scheduled drug (see http://en.wikipedia.org/wiki/HU-308). ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3537207&group_id=40728 ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
