├── .gitignore ├── .gitmodules ├── LICENSE ├── README.md ├── dict ├── dict.mol.txt └── dict.pro.txt ├── example.label ├── example.mol ├── example.mol.can ├── example.mol.can.re ├── example.pro ├── example.pro.addspace ├── fairseq ├── criterions │ ├── dti_mlm_regress.py │ ├── dti_mlm_regress_eval.py │ ├── dti_mlm_regress_pretrain.py │ └── dti_separate.py ├── models │ ├── dti_mlm_regress_sep_encoder.py │ ├── dti_mlm_regress_sep_encoder_from_pretrained_roberta.py │ └── roberta │ │ ├── __init__.py │ │ ├── hub_interface.py │ │ └── model.py └── tasks │ ├── dti_mlm_regress.py │ ├── dti_mlm_regress_pretrain.py │ └── dti_separate.py ├── img └── arch.jpg ├── infer.py └── preprocess ├── README.md ├── add_space.py ├── canonicalize.py ├── dict.mol.txt ├── dict.pro.txt ├── firstStep.py ├── preprocess.sh ├── pubchem ├── getCID_Feature.py └── splitCID.py ├── split.py ├── toCanSMILE.py ├── tokenize_re.py ├── uniprotID_Dict ├── ER_ID ├── GPCR_ID ├── Uniprot_ID ├── build_Uin_Dict.py ├── 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