├── README.md ├── checkpoints ├── checkpoint ├── network.data-00000-of-00001 ├── network.index └── network.meta ├── data ├── aap9112_Data_File_S1.csv └── heterocycles.csv ├── example ├── 1H │ ├── acqu.par │ ├── data.1d │ ├── nmr_fid.dx │ ├── process.par │ └── spectrum.1d ├── nmr.ipynb └── nmr.py └── simulations ├── .ipynb_checkpoints ├── Heterocycles-checkpoint.ipynb └── Suzuki_miyaura-checkpoint.ipynb ├── Heterocycles.ipynb ├── Simulation_stats.csv ├── Suzuki_miyaura.ipynb ├── __pycache__ ├── nn.cpython-36.pyc └── utils.cpython-36.pyc ├── heterocycles.py ├── nn.py ├── suzuki_miyaura.py └── utils.py /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/croningp/reaction_learning/HEAD/README.md -------------------------------------------------------------------------------- /checkpoints/checkpoint: -------------------------------------------------------------------------------- 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