├── LICENSE ├── README.md ├── data ├── afdb │ └── readme.md ├── embedding │ └── readme.md ├── new_mol_smi │ └── readme.md ├── new_seq_smi │ └── readme.md ├── new_time │ └── readme.md └── readme.md ├── data_utils.py ├── get_afdb.py ├── logger └── readme.md ├── mat.py ├── model └── readme.md ├── prepare_graphs.py ├── prepare_negative.py ├── pretrained ├── SaProt_650M_PDB │ └── readme.md └── readme.md ├── process_esm.py ├── process_mat.py ├── process_saprot.py ├── retrieval.py ├── retrieval_rnn.py ├── retrieval_tfmr.py ├── train.py ├── train_contra.py ├── train_rnn.py ├── train_tfmr.py └── unimol.ipynb /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/WillHua127/ReactZyme/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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