Re: [Rdkit-discuss] Substructure search
Open-Source Cheminformatics and Machine Learning
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From: Greg L. <gre...@gm...> - 2009-11-04 18:55:09
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Hi Evgueni, On Wed, Nov 4, 2009 at 3:26 PM, Evgueni Kolossov <eko...@gm...> wrote: > > I found that SubstructMatch would not work if query is a fragment (with * > atoms). > Can you suggest solution for this problem? That's a bug. Dummy atoms (things with atomic number zero) that do not have an isotope specification should match anything. If you have a sourceforge account, please enter the bug, otherwise let me know and I will enter it. Thanks for finding the problem. -greg |