Bugs item #2913204, was opened at 2009-12-12 10:42 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2913204&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: Command-line Tools Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Nobody/Anonymous (nobody) Assigned to: Nobody/Anonymous (nobody) Summary: Cannot search for C[N+]#[C-] Initial Comment: Isocyanides or isonitriles, normally written as C[N+]#[C-] (methylisocyanide) or c1ccccc1[N+]#[C-] (phenylisocyanide) cannot be search with standard fingerprint-based fastsearch because during index generation the structure is changed erroneously to C#[N]C or C#[N]c1ccccc1. This appears to be an error in valence assignment. Actually, this is an interesting case where the isonitrile C has a valence of 2 not 4. Similarly, nitro groups of the type c1ccccc1[N+](=O)[O-] are turned into O=N(=O)c1ccccc1 during index generation which generates inconsistency between original data and data retrieved by using the index. obgrep works correctly. babel does not. Seen in 2.2.0 2.2.3 and yesterday SVN 2.2.99 on OpenSuse 10.3 ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2913204&group_id=40728 ------------------------------------------------------------------------------ Return on Information: Google Enterprise Search pays you back Get the facts. http://p.sf.net/sfu/google-dev2dev _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
