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  1. Many-body-input-files Many-body-input-files Public

    Jupyter notebooks for creating Gaussian input files for 2 and 3 body interaction energies between active site amino acid residues and a ligand. Can by adapted/used for any 2 and 3 body calculations.

    Jupyter Notebook

  2. MolecularGPTandRNN MolecularGPTandRNN Public

    A character RNN model and a GPT model for reading molecular SMILES strings, and generating new SMILES strings based on learned molecular language.

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  3. ChemistryAutoencoders_and_GenerativeModels ChemistryAutoencoders_and_GenerativeModels Public

    A collections of basic autoencoders and Generative models for chemistry

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  4. ModelsAndWeights ModelsAndWeights Public

    PureBasic