From: Egon W. <ego...@gm...> - 2009-05-20 09:50:21
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On Wed, May 20, 2009 at 11:39 AM, Andreas Truszkowski <atr...@gm...> wrote: > I have a serious problem with the UniversalIsomorphismTester class. The > substructure search generates correct data if I compare molecules which have > no explicit H-atoms. But if I want to compare molecules with explicit > H-atoms it generates wrong data. I have attached my source file and > generated data to this document. Here is also the code which generates the > incorrect results: Filed bug report as: http://sourceforge.net/tracker/?func=detail&aid=2794299&group_id=20024&atid=120024 Egon -- Post-doc @ Uppsala University http://chem-bla-ics.blogspot.com/ |