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Pinned

  1. deepchem deepchem Public

    Forked from deepchem/deepchem

    Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

    Python

  2. pymbar pymbar Public

    Forked from jpthompson17/pymbar

    Python implementation of the multistate Bennett acceptance ratio (MBAR)

    Python

  3. ZimmermanGroup/conformer-rl ZimmermanGroup/conformer-rl Public

    A deep reinforcement learning library for conformer generation.

    Python 18 5

  4. chemiscope_visualization chemiscope_visualization Public

    Jupyter Notebook

  5. Workshop-NumPy Workshop-NumPy Public

    Forked from greght/Workshop-NumPy

    CSCAR workshop for introductory NumPy

    Jupyter Notebook