├── .gitignore ├── Figures ├── Attention.png ├── IG_attribution.png ├── pairwise_selfies_results.png └── pairwise_smiles_results.png ├── Interpretation.ipynb ├── LICENSE.md ├── Main_Results.ipynb ├── MolForge ├── __init__.py ├── decoder.py ├── evaluate.py ├── fingerprints.py ├── interpretability.py ├── parameters.py ├── predict.py ├── tokenizer.py ├── train.py ├── transformer.py ├── utils.py └── web_api.py ├── README.md ├── data ├── fingerprints │ ├── AEs.selfies.test │ ├── AEs.smiles.test │ ├── Avalon.selfies.test │ ├── Avalon.smiles.test │ ├── ECFP0.selfies.test │ ├── ECFP0.smiles.test │ ├── ECFP2.selfies.test │ ├── ECFP2.smiles.test │ ├── ECFP4.selfies.test │ ├── ECFP4.smiles.test │ ├── FCFP2.selfies.test │ ├── FCFP2.smiles.test │ ├── FCFP4.selfies.test │ ├── FCFP4.smiles.test │ ├── HashAP.selfies.test │ ├── HashAP.smiles.test │ ├── HashTT.selfies.test │ ├── HashTT.smiles.test │ ├── MACCS.selfies.test │ ├── MACCS.smiles.test │ ├── RDK4-L.selfies.test │ ├── RDK4-L.smiles.test │ ├── RDK4.selfies.test │ ├── RDK4.smiles.test │ ├── TT.selfies.test │ └── TT.smiles.test ├── selfies_results.json ├── smiles_results.json └── sp │ ├── AEs_vocab_sp.model │ ├── AEs_vocab_sp.vocab │ ├── Avalon_vocab_sp.model │ ├── Avalon_vocab_sp.vocab │ ├── ECFP0_vocab_sp.model │ ├── ECFP0_vocab_sp.vocab │ ├── ECFP2_vocab_sp.model │ ├── ECFP2_vocab_sp.vocab │ ├── ECFP4_vocab_sp.model │ ├── ECFP4_vocab_sp.vocab │ ├── FCFP2_vocab_sp.model │ ├── FCFP2_vocab_sp.vocab │ ├── FCFP4_vocab_sp.model │ ├── FCFP4_vocab_sp.vocab │ ├── HashAP_vocab_sp.model │ ├── HashAP_vocab_sp.vocab │ ├── HashTT_vocab_sp.model │ ├── HashTT_vocab_sp.vocab │ ├── MACCS_vocab_sp.model │ ├── MACCS_vocab_sp.vocab │ ├── RDK4-L_vocab_sp.model │ ├── RDK4-L_vocab_sp.vocab │ ├── RDK4_vocab_sp.model │ ├── RDK4_vocab_sp.vocab │ ├── TT_vocab_sp.model │ ├── TT_vocab_sp.vocab │ ├── selfies_vocab_sp.model │ ├── selfies_vocab_sp.vocab │ ├── smiles_vocab_sp.model │ └── smiles_vocab_sp.vocab ├── environment.yml ├── predict.py ├── setup.py 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