François Bérenger
François Bérenger
I just issued a temporary tag for CI tests; I'll issue a final one if tests pass
I have a no_nlopt branch; let's just use this one and install from sources if users need it.
Ok, I am glad I asked then. Maybe I'll just update the failure message of this package then.
maybe we should label this issue with something
Apparently, svm-train -h has an exit code of 1, so I did not want to use it. I guess that the exit code must be 0 so that opam will...
It might be nice to do this on the whole pubchem, to flag all erroneous molecules at once.
Cf. MolVS/molvs/tautomer.py class TautomerCanonicalizer.canonicalize
Maybe score them using a force field like MMFF94 in rdkit?
corrects https://github.com/mcs07/MolVS/issues/30
Note that I only corrected 'standardize'. Please replicate the change if you want to correct 'validate' also.