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  1. champs_kaggle champs_kaggle Public

    Collection of code and data related to the CHAMPS kaggle competition

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  2. atomorder atomorder Public

    Maps atoms from reactants to products in a reaction.

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  3. conformer_search conformer_search Public

    Generate possible conformations for small molecules for subsequent semi-empirical optimization.

    Python 5 4

  4. fns fns Public

    High dimensionallty furthest neighbour search. Both exact and approximative.

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  5. protein_classifier protein_classifier Public

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  6. sfree sfree Public

    Tool for the slurm queue-system, that prints out possible errors in submissions as well as details about free resources.

    Python 2 1