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1. ml_kitchen_sink ml_kitchen_sink Public

   Machine learning prediction of NMR parameters using SKlearn from data frames generated by mol_translator

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2. graph_gen graph_gen Public

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3. unlockGNN unlockGNN Public

   Forked from a-ws-m/unlockNN

   A Python package for interpreting and extracting uncertainties in graph neural network models of chemical systems based upon Gaussian processes.

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4. IMP2_make_graphs IMP2_make_graphs Public

   Converts IMPRESSION-gen2 log files into graphs

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5. mol_descriptor mol_descriptor Public

   Package for adding molecular descriptors to mol_translator dataframes for NMR property prediction

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6. dataset_generation dataset_generation Public

   converts molecular sdf datasets into individual 3D sdf files

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