├── .gitignore ├── AIS-as-fingerprint.ipynb ├── AIS-as-fingerprint.png ├── GDB13-results.ipynb ├── LICENSE.md ├── Molecular-property-prediction.ipynb ├── Normilized-Repetition-Rates.ipynb ├── README.md ├── atomInSmiles ├── __init__.py └── atomInSmiles.py ├── data ├── chembl-random ├── chembl_results.tar.gz ├── datum.tar.gz ├── rep-l │ ├── ais_chkpt.smi │ ├── atomwise_chkpt.smi │ ├── deepsmi_chkpt.csv │ ├── selfies_chkpt.csv │ └── spe_chkpt.json └── sp │ ├── AIS_src_sp.model │ ├── AIS_src_sp.vocab │ ├── AIS_trg_sp.model │ ├── AIS_trg_sp.vocab │ ├── DeepSMILES_src_sp.model │ ├── DeepSMILES_src_sp.vocab │ ├── DeepSMILES_trg_Sp.model │ ├── DeepSMILES_trg_sp.vocab │ ├── SELFIES_src_sp.model │ ├── SELFIES_src_sp.vocab │ ├── SELFIES_trg_sp.model │ ├── SELFIES_trg_sp.vocab │ ├── SMILES_src_sp.model │ ├── SMILES_src_sp.vocab │ ├── SMILES_trg_sp.model │ ├── SMILES_trg_sp.vocab │ ├── SmilesPE_src_sp.model │ ├── SmilesPE_src_sp.vocab │ ├── SmilesPE_trg_sp.model │ └── SmilesPE_trg_sp.vocab ├── rep-l_USPTO50k.ipynb ├── rep-l_calc.tar.gz ├── requirements.txt ├── saved_models └── README.md ├── setup.py ├── src ├── __init__.py ├── parameters.py ├── predict.py ├── tokenizer_train_split.py ├── train.py ├── transformer.py └── utils.py └── utils ├── __init__.py ├── deepchem_feat.py ├── fingerprints.py └── utils.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/snu-lcbc/atom-in-SMILES/HEAD/.gitignore -------------------------------------------------------------------------------- /AIS-as-fingerprint.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/snu-lcbc/atom-in-SMILES/HEAD/AIS-as-fingerprint.ipynb -------------------------------------------------------------------------------- /AIS-as-fingerprint.png: -------------------------------------------------------------------------------- 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