This might be a nit picky question.  I am attempting to read in the smiles 
string for the 1.7 million non-biological compounds in the latest chembl23 
release.  As it turns out 382 compounds fail to be read by RDkit.
The errors are either kekulization failure or valence errors.

Has anyone attempted this task before?

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

Reply via email to