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  1. uiocompcat/tmQMg uiocompcat/tmQMg Public

    Repository for the tmQMg dataset files and analysis scripts.

    Python 10 4

  2. tmQMg-L tmQMg-L Public

    Repository for the tmQMg-L dataset files.

    Python 11 3

  3. uiocompcat/HyDGL uiocompcat/HyDGL Public

    Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.

    Python 8 2

  4. PL-MOGA PL-MOGA Public

    Pareto Lighthouse Multiobjective Genetic Algorithm for the de novo design of transition metal complexes.

    Python 5 1