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SAMPL7
SAMPL7 PublicForked from samplchallenges/SAMPL7
Challenge details, inputs, and results for the SAMPL7 series of challenges
Python
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SAMPL7-IEF-PCM-MST
SAMPL7-IEF-PCM-MST PublicRepository related to QM files used in: Viayna A, Pinheiro S, Curutchet C, Luque FJ, Zamora WJ. Prediction of N-octanol/water partition coeficients and acidity constants (pKa) in the SAMPL7 blind c…
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EurJOC_2022
EurJOC_2022 PublicQM computations, molecular docking analysis and homology modeling models used in the paper
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