Closed danielhollas closed 11 months ago
Patch coverage: 80.00%
and project coverage change: +0.02%
:tada:
Comparison is base (
5038966
) 79.42% compared to head (94679cd
) 79.44%.
:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.
@cpignedoli thanks for taking a look. Can you please open a new issue for this new SMILES?
Interestingly, in my application that generates multiple conformers it works. It looks like passing useRandomCoordinates
into EmbedMolecule
fixes the issue. But let's deal with that in a separate PR.
Canonicalize user-provided SMILES using RDKit. If the canonical name is different from the input SMILES, we print the canonical SMILES.
Test plan:
C=CC1=C(C2=CC=C(C3=CC=CC=C3)C=C2)C=C(C=C)C(C4=CC=C(C(C=C5)=CC=C5C(C=C6C=C)=C(C=C)C=C6C7=CC=C(C(C=C8)=CC=C8C(C=C9C=C)=C(C=C)C=C9C%10=CC=CC=C%10)C=C7)C=C4)=C1
should give you
C=Cc1cc(-c2ccc(-c3ccc(-c4cc(C=C)c(-c5ccc(-c6ccc(-c7cc(C=C)c(-c8ccc(-c9ccccc9)cc8)cc7C=C)cc6)cc5)cc4C=C)cc3)cc2)c(C=C)cc1-c1ccccc1
and should not fail.
I also add a missing error check that caused uncaught exception in #505
Closes #505. Closes #331