Oct 16 2019
To enumerate formal charge states.
About the Method
For basic charges the logic is following:
For example if you have two centers with pKa within the range then four states will be generated ( [0,0] [+1,0] [0,+1] [+1,+1] )
For acids it is similar.
The method for pKa prediction is unpublished/proprietary. It is a machine learning (PLS) model based on contributions of various molecular graph fragments to atomic pKa, trained on a carefully curated set of experimental pKa values.
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