Mike, On top of what Greg said what might be particularly useful is an options parameter where you can pass some non default params to InChI call.
śr., 9 paź 2019, 07:22 użytkownik Greg Landrum <greg.land...@gmail.com> napisał: > Hi Mike, > > The InChI API itself is not exposed. The contents of the module are in the > documentation along with some explanations of how to call it: > http://rdkit.org/docs/source/rdkit.Chem.rdinchi.html > > If something is missing there, please let us know. > -greg > > > On Tue, Oct 8, 2019 at 5:20 PM <mi...@novadatasolutions.co.uk> wrote: > >> Dear RdKit users, >> I was reading the inchi module docs and I couldn't find methods to call >> the InChI API. Are these exposed in RDKit? >> It says the default is the standard Inchi. What happens when this >> conversion fails? >> >> Thanks, >> Mike >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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