Dear Guillaume, if you are dealing with 1H NMR data, this might be problematic, as there is no canonicalization for hydrogens in SMILES (or InChi, for that matter). So e.g. for a CH2 with differing NMR shifts on the protons the stereochemical assignments are inevitably lost. If this is not a problem for you, at least in InChi you can get the original atom indices from "AuxInfo" string (don't know about SMILES, though, sorry).
Best, Juuso On Tue, Nov 10, 2015 at 7:56 AM, Guillaume GODIN <guillaume.go...@firmenich.com> wrote: > Dear All, > > > I have NMR atom assignments based on 2D mol files atom indexes. > > > I would like to compresse those files into canonical smiles and store the > atomindex mapping to be able to keep assignments. > > > Of course I use C++ version of RDKit. > > > Do we have a way to do that ? > > > thanks for your help, > > > best regards, > > > Guillaume GODIN > > > ------------------------------------------------------------------------------ > > _______________________________________________ > 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
