├── .gitignore ├── .travis.yml ├── .whitesource ├── LICENSE ├── README.md ├── example ├── simulation_out │ └── 1H │ │ └── log.txt └── smiles.csv ├── pyproject.toml ├── setup.cfg ├── setup.py └── src └── nmr_to_structure ├── __init__.py ├── nmr_generation ├── __init__.py ├── gather_data.py ├── mestre_nova_scripts │ ├── 13C_predictor.qs │ └── 1H_predictor.qs └── run_mestrenova_simulation.py ├── prepare_input ├── __init__.py ├── nmr_utils.py ├── prepare_nmr_input.py └── prepare_nmr_rxn_input.py └── training ├── __init__.py ├── run_training.py ├── score.py ├── transformer_template.yaml └── transformer_template_tiny_cpu.yaml /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rxn4chemistry/nmr-to-structure/HEAD/.gitignore -------------------------------------------------------------------------------- /.travis.yml: -------------------------------------------------------------------------------- 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