Bugs item #3081474, was opened at 2010-10-05 14:10 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3081474&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: Off-by-one error in isotope handling in SDF->InChI Initial Comment: Open Babel gives the wrong InChI for the attached SDF file, which specifies HBr[80]. The molecular weight of Br is 79.9 (composed 50/50 of Br[79] and Br[81]). obabel gives InChI=1S/BrH/h1H/i1+1 inchi exe gives InChI=1S/BrH/h1H/i1+0 I think the inchi exe is correct because the molecular weight of 79.9 is close to 80, and so +0 is appropriate. Note that the isotope is specified twice in the SDF file, and it seems to be inconsistent - in any case, the M ISO section takes precedence (according to ctfile.pdf). ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3081474&group_id=40728 ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel