Many of the "errors" reported in the .json output from check_mof_linkers.py are non-intuitive, e.g. unk_pillar2 is referring to the ambiguity in pyridine vs. carboxylate termination for hMOF linkers (and is not actually an error). Some of the other validator codes in smiles_diff.py:DIFF_LEVELS also need to be documented more clearly. Going through these errors will make it easier to discuss the validation results.
Many of the "errors" reported in the .json output from
check_mof_linkers.pyare non-intuitive, e.g.unk_pillar2is referring to the ambiguity in pyridine vs. carboxylate termination for hMOF linkers (and is not actually an error). Some of the other validator codes insmiles_diff.py:DIFF_LEVELSalso need to be documented more clearly. Going through these errors will make it easier to discuss the validation results.