├── LICENSE ├── NYAN_demo.ipynb ├── README.md ├── art ├── NYAN.png └── abstract.png ├── atomic-properties.json ├── config.json ├── data.py ├── dataset.py ├── datasets ├── 3m_512_truncated.tsv ├── example.smi └── example_latents.tsv ├── decode_latent.py ├── encode_smiles.py ├── environment.yml ├── loading.py ├── misc-code ├── LigandBased │ ├── cv_regression.py │ ├── make_model_vina.py │ └── regression.py ├── NYAN-potentiator │ ├── model_prefs.json │ ├── model_prefs_v2.json │ ├── potentiate.py │ ├── potentiate_trajectory.py │ ├── potentiate_trajectory_carcinogen.py │ ├── potentiate_trajectory_v2.py │ ├── potentiate_v2.py │ ├── potentiate_v4.py │ └── test_latent.py ├── fingerprinting │ ├── get_maccs.py │ ├── get_mordred.py │ ├── get_morgan.py │ ├── make_3m.py │ └── mordred_headers.txt ├── reference-encoding-decoding │ ├── decode_potentiator_trajectory.py │ ├── decode_potentiator_trajectory_latent.py │ ├── encode_decode_smiles.py │ └── encode_decode_smiles_latent.py └── surrogate-models │ ├── cv_classification.py │ └── cv_regression.py ├── model.py ├── modified_smiles_parser.py ├── requirements.txt ├── saves └── ZINC-extmodel5hk-3M │ ├── keras_metadata.pb │ ├── saved_model.pb │ └── variables │ ├── variables.data-00000-of-00001 │ └── variables.index ├── smiles_parser.py └── train.py /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Chokyotager/NotYetAnotherNightshade/HEAD/LICENSE -------------------------------------------------------------------------------- /NYAN_demo.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Chokyotager/NotYetAnotherNightshade/HEAD/NYAN_demo.ipynb -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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