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Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules.
Patrick J. Ropp
Jesse C. Kaminsky
Sara Yablonski
Jacob D. Durrant
Published in:
J. Cheminformatics (2019)
Keyphrases
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open source
description logics
open source software
case study
chemical compounds
small number
neural network
test cases
expressive power
programming environment
data sets
knowledge base
source code
state transitions