Bugs item #3481603, was opened at 2012-01-30 03:34 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3481603&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: 2.3.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Noel O'Boyle (baoilleach) Assigned to: Nobody/Anonymous (nobody) Summary: Missing stereo when expanding alias Initial Comment: >From marcolipp...@gmail.com nopenbabel-discuss: Hi, I am encountering a problem when asking OpenBabel to generate an InChI from a molecule which has an alias bonded through a wedge/hash bond... It seems to be missing the wedge/bond after expanding the alias... Here is an example of what I mean: OpenBabel01241222313D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.2672 1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4572 0.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 -4.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4572 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 0.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7662 -1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 -1.3582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 3.6269 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 1.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 0.6418 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.3582 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 -2.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 -4.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -4.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.3284 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 1 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 1 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 6 0 0 0 11 16 1 1 0 0 0 A 13 OMe A 15 OAc A 16 OAc A 20 OAc M END The generated InChI is InChI=1S/C18H22N2O10/c1-8(21)28-12-7-27-18(16(30-10(3)23)15(12)29-9(2)22)20-17(25)13-14(24)11(26-4)5-6-19-13/h5-6,12,15-16,18,24H,7H2,1-4H3,(H,20,25)/t12?,15?,16?,18-/m1/s1 Am I missing something ? Thanks ! Marco ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3481603&group_id=40728 ------------------------------------------------------------------------------ Try before you buy = See our experts in action! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-dev2 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel