On 2017-09-13 10:17, Markus Sitzmann wrote:
Canonical SMILES are only a very rough approximation for "unique
molecule" as they usually don't work well for tautomeric forms of compound.
InChI or Standard InChI is much better although also not perfect.
ALATIS I linked to above does impose a stable consistent ordering for
everything including hydrogens. The downside is it's garbage in -
garbage out: you need to start with a 3D structure, otherwise it has an
option to addHs and gen3D but no guarantee it'll generate the one you want.
Dima
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss