Kekulization Failure

[Olabisi-Aishat-Bello]

When trying to run this line of code:

sf.encoder('Cc1ccc(NC(=O)c2ccc(-c3[c]n(Br)ccs[nH]3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1')

I get this error even though RDKit smiles parser is able to produce a Mol object from the same smiles string

EncoderError: kekulization failed
SMILES: Cc1ccc(NC(=O)c2ccc(-c3[c]n(Br)ccs[nH]3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1

[MarioKrenn6240]

Thank you, i can reproduce the behaviour, and we are looking into this right now. Will come back to you soon!

[MarioKrenn6240]

Indeed, Robert Pollice identifies the problem, it makes a mistake in accounting for the valences for radicals. It should be easy to fix. We will do so hopefully soon and publish the fix as SELFIES2.1.3. Thanks for reporting this!

[Olabisi-Aishat-Bello]

Awesome! Thank you!