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  1. malt malt Public

    A simple tool for converting .pdb files to .mol2 files, with the incorporation of Gasteiger atomic partial charges on each atom.

    Python 2 1

  2. Withdrawal-Calculator Withdrawal-Calculator Public

    A simple script to calculate the annual withdrawal required to take an interest earning account from a current value to a final value. I.e. a decreasing annuity calculator

    Python 1

  3. Boronic-Acid-Catalysis Boronic-Acid-Catalysis Public

    Machine learning models for yield prediction in reactions using boronic acids as catalysts for thermally accessible direct amide bond formation.

    Jupyter Notebook 1

  4. HCIE-Notes HCIE-Notes Public

    A collection of short notes useful for those interested in computational comparison of aromatic heterocycles.

    TeX 1

  5. matthewtoholland.github.io matthewtoholland.github.io Public

    CSS

  6. resources resources Public

    Forked from duartegroup/resources

    References, presentations and other resources

    Python