Bugs item #3090593, was opened at 2010-10-19 16:08 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3090593&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: Stereochemistry Group: 2.3.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Noel O'Boyle (baoilleach) Assigned to: Nobody/Anonymous (nobody) Summary: Tet stereo in 2D mol file not interpreted correctly Initial Comment: A follow-on from PR#3089953. For the attached file, Inchi executable gives: InChI=1S/C11H18O4/c1-3-6-10(13)8(5-14-2)7-4-9(12)15-11(6)7/h6-8,10-11,13H,3-5H2,1-2H3/t6?,7-,8?,10-,11?/m1/s1 We get the same if we pass the Wedge/Hash bonds to InChI through OB (the default): >obabel igor.sdf -oinchi InChI=1S/C11H18O4/c1-3-6-10(13)8(5-14-2)7-4-9(12)15-11(6)7/h6-8,10-11,13H,3-5H2,1-2H3/t6?,7-,8?,10-,11?/m1/s1 but not if we use the generated stereochem: >obabel igor.sdf -oinchi -xs InChI=1S/C11H18O4/c1-3-6-10(13)8(5-14-2)7-4-9(12)15-11(6)7/h6-8,10-11,13H,3-5H2,1-2H3/t6?,7?,8?,10-,11?/m1/s1 1 molecule converted The difference is inchi atom 7, which is 7- versus 7?. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3090593&group_id=40728 ------------------------------------------------------------------------------ Download new Adobe(R) Flash(R) Builder(TM) 4 The new Adobe(R) Flex(R) 4 and Flash(R) Builder(TM) 4 (formerly Flex(R) Builder(TM)) enable the development of rich applications that run across multiple browsers and platforms. Download your free trials today! http://p.sf.net/sfu/adobe-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
