Bugs item #3157354, was opened at 2011-01-13 15:45 Message generated for change (Tracker Item Submitted) made by dan2097 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3157354&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: Daniel Lowe (dan2097) Assigned to: Nobody/Anonymous (nobody) Summary: Hydrogen erroneously added when converting to InChI Initial Comment: When doing some round tripping testing in OpenBabel 2.3.0 I came across the following cases where hydrogen was erroneously added to atoms with explicitly no hydrogen in the conversion from SMILES to InChI Group 1/2 metals and In/Sn/Sb/Tl/Pb/Bi/Po/At. e.g. [Li] -->InChI=1S/Li.H instead of InChI=1S/Li [Bi] --> InChI=1S/Bi.3H instead of InChI=1S/Bi Possibly relatedly [BiH4] gives InChI=1S/Bi.5H instead of InChI=1S/Bi.4H ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3157354&group_id=40728 ------------------------------------------------------------------------------ Protect Your Site and Customers from Malware Attacks Learn about various malware tactics and how to avoid them. Understand malware threats, the impact they can have on your business, and how you can protect your company and customers by using code signing. http://p.sf.net/sfu/oracle-sfdevnl _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
