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@chemspacelab

chemspacelab

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  1. mosaics mosaics Public

    Evolutionary Monte Carlo algorithm for optimization in chemical space.

    Python 13 1

  2. meltingpoint meltingpoint Public

    Python 4

  3. Enhanced-Hammett Enhanced-Hammett Public

    Library for using the enhanced Hammett model presented by Bragato, von Rudorff and von Lilienfeld

    Python 1

  4. VienUppDa VienUppDa Public

    Scripts used by BIG-MAP WP2 teams in University of Uppsala and University of Vienna to generate reference quantum mechanical data.

    Python 1

  5. qm9-C7O2H10 qm9-C7O2H10 Public

    Subset of QM9 with C7O2H10 stoichiometry in SDF format including torsion angles

    Python

  6. clockwork clockwork Public

    Forked from ferchault/clockwork

    Python

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