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Computational Science Laboratory, Barcelona
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- mdCATH Public
This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user examples are also available.
compsciencelab/mdCATH’s past year of commit activity - amaro Public
compsciencelab/amaro’s past year of commit activity - ATM_benchmark Public
Input files for the protein-ligand benchmark performed with the Alchemical Transfer Method (ATM)
compsciencelab/ATM_benchmark’s past year of commit activity - AToM-OpenMM Public Forked from Gallicchio-Lab/AToM-OpenMM
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
compsciencelab/AToM-OpenMM’s past year of commit activity - pytorchrl Public
compsciencelab/pytorchrl’s past year of commit activity - openmm Public Forked from openmm/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
compsciencelab/openmm’s past year of commit activity
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