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  • acpype Public

    Forked from alanwilter/acpype

    OFFICIAL: AnteChamber PYthon Parser interfacE

    Python 1 GNU General Public License v3.0 Updated Nov 18, 2021

  • pymoo Public

    Forked from anyoptimization/pymoo

    NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO

    Python Apache License 2.0 Updated Nov 9, 2021

  • Img2Mol Public

    Forked from leelasd/Img2Mol
    Jupyter Notebook Apache License 2.0 Updated Oct 14, 2021

  • RASPA2 Public

    Forked from iRASPA/RASPA2

    Classical molecular simulation code

    C Other Updated Sep 20, 2021

  • SMILES-X Public

    Forked from GLambard/SMILES-X

    Autonomous characterization of molecular compounds from small datasets without descriptors

    Jupyter Notebook MIT License Updated Apr 1, 2020

  • alchemical-analysis Public

    Forked from MobleyLab/alchemical-analysis

    An open tool implementing some recommended practices for analyzing alchemical free energy calculations

    Python MIT License Updated Mar 3, 2020

  • LigParGen_2.3 Public

    Forked from leelasd/LigParGen_2.3

    LigParGen python package version 2.3 (beta)

    Python Apache License 2.0 Updated Aug 2, 2018

  • FreeSolv Public

    Forked from MobleyLab/FreeSolv

    Experimental and calculated small molecule hydration free energies

    Python Updated Jan 26, 2018