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.
Regards,
Jim Metz
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