> PS: there is an unpractical way though: compute the inchikey of all possible > molecules, until you hit the key that you were looking for.
There are several 'resolvers' out there for InChi Keys. https://cactus.nci.nih.gov/blog/?tag=inchikey-resolver http://chembl.blogspot.com/2016/03/this-python-inchi-key-resolver-will.html As noted, these will only work for molecules in PubChem (the NIH resolver) and UniChem (the Chembl resolver). -Geoff _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
