RDkit Discussion Group,

    Can RDkit predict the ionization state of a molecule at a given pH by
calculating the pKa, predominant species at that pH, etc?

    I have already checked the RDkit discussion email archive, and per

my searching there was a response from Greg Landrum about 10-18-2017
stating that this was attempted, but was not successfully completed due
to technical difficulties (and was abandoned?).

    Hence, I am inquiring if anyone has done further work in this area.

    Thank you.


    Jim Metz

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