@iwatobipen I guess how this compare to Durants code https://t.co/ZJO3Ph7KiG Sometimes it creates a mess of stuff
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Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules https://t.co/ZgtHrMI3Ut
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@ThomasJAGraham I repackaged the dimorphite-dl from durrant's group and made it distributable within my package to protonate SMILES over a range of different pH. Some of it is junk and requires additional filters. https://t.co/XpBqn2BnyE https://t.co/ZJO
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Latest from the Durrant Lab: Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules. #pittbiosci https://t.co/Q7MpUw9VaC