Re: [Rdkit-discuss] Bug in ResonanceMolSupplier?
Open-Source Cheminformatics and Machine Learning
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From: Paolo T. <pao...@gm...> - 2024-03-19 11:16:35
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Dear Jan, Definitely it is a bug. I’ll try and fix it for the next release which is due in ~2 weeks. Thanks for reporting, cheers Paolo > On 19 Mar 2024, at 11:20, Jan Halborg Jensen <jhj...@ch...> wrote: > > Why does ResonanceMolSupplier only give me one resonance structure for O[NH+]=[C-]NC when O[NH+]=[CH]NC gives me two structures? Is that a bug? > > Best regards, Jan > > > _______________________________________________ > Rdkit-discuss mailing list > Rdk...@li... > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss |