Smiles parse

[calvinp0]

• I have removed the requirement of matplotlib as the current version 3.1.1 returns the following error:

Bad key animation.avconv_path in file /home/calvin.p/mambaforge/envs/tst_env/lib/python3.7/site-packages/matplotlib/mpl-data/stylelib/_classic_test.mplstyle, line 477 ('animation.avconv_path: avconv     # Path to avconv binary. Without full path')
You probably need to get an updated matplotlibrc file from
https://github.com/matplotlib/matplotlib/blob/v3.5.3/matplotlibrc.template
or from the matplotlib source distribution

Unrestricting the version number updates it to 3.5.3 which then removes this error

• Changes have been made to how AutoTST splits the reactant smiles as well as the product smiles. It was noticed that there was a smiles parse error for certain reactions, for example:

AutoTST reaction label: [N]=N+NN_[N-]=[NH2+]+[NH]N

When it would split the reactant smiles, the result would be:

[N-]=[NH2

Therefore, the addition of the regex pattern will now ensure that if there is a +, it is not proceeded by a ]

[alongd]

LGTM. If you can add a test for the SMILES parsing, that would be great

[calvinp0]

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