Transition metal oxidation state patch#26
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Here, we present the initial patch of oxidation states for YARP 3.0.
Changes are made to the find Lewis routines, including guardrails of the routine called adjust_metal. This routine prevents the number of valence electrons available for the transition metal from going negative.
So, metal will only form bonds when it still has available valence electrons.
A minor fix is the completion of the transition metal list in the variable called el_metals in properties.py.
There are some further minor adjustments that tuned the number of iterations in finding Lewis structures from 1,000 to 100, but that needs to be further tested.
Now running oxidation state test on ~181k reactions.