Bugs item #3514243, was opened at 2012-04-02 12:43 Message generated for change (Tracker Item Submitted) made by You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3514243&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: Samuele Sommariva () Assigned to: Nobody/Anonymous (nobody) Summary: Canonical SMILES radicals whose parent molecule is aromatic Initial Comment: My enviroment: Win 7, Obabel 2.3.1, Feb 27 2012 (dev. version) I was playing around, and I have noticed that radicals with a parent aromatic molecule, simply don't work. If I abstract a H atom from an aromatic structure, the SMILES still rapresent the parent molecule. I don't know how often that happens I tried to abstract an H from benzene, pirrole, pyridin, furan: it never worked. See attched examples This probelm seems to involve only the smile canonization: I tried to convert one of the furan radical into png, gaussian and mol file and it works fine in all the occasions. obabel WorngRadicals.txt -ismi -ocan Samuele ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3514243&group_id=40728 ------------------------------------------------------------------------------ This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
