Closed calvinp0 closed 1 year ago
LGTM. If you can add a test for the SMILES parsing, that would be great
LGTM. If you can add a test for the SMILES parsing, that would be great
I think there is a smiles parsing test, in a sense. As you can see here https://github.com/ReactionMechanismGenerator/AutoTST/blob/main/autotst/reaction_test.py
Unrestricting the version number updates it to 3.5.3 which then removes this error
When it would split the reactant smiles, the result would be:
Therefore, the addition of the regex pattern will now ensure that if there is a
+
, it is not proceeded by a]