├── CODE_OF_CONDUCT.md ├── Dockerfile ├── LICENSE ├── README.md ├── SECURITY.md ├── SUPPORT.md ├── dvmp.patch ├── fairseq ├── criterions │ ├── contrastive_cross_entropy.py │ ├── doublemodel.py │ ├── graph_sp.py │ ├── graphseq_sp.py │ └── onemodel.py ├── data │ └── molecule │ │ ├── __init__.py │ │ ├── graphseq_pair_dataset.py │ │ ├── indexed_dataset.py │ │ └── molecule.py ├── models │ ├── doublemodel.py │ ├── gnn.py │ ├── graphseq.py │ ├── onemodel.py │ └── retrosys.py ├── modules │ └── gnn.py └── tasks │ ├── doublemodel.py │ ├── graph_sp.py │ ├── graphseq.py │ ├── graphseq_sp.py │ ├── onemodel.py │ └── retrosys.py ├── finetune_alltasks.sh └── molecule ├── __init__.py ├── canonicalize.py ├── canonicalize_csv.py ├── canonicalize_csv_full.py ├── deepchem_dataloader.py ├── detokenize_re.py ├── dict.txt ├── dict_label.txt ├── features.py ├── formatdata.py ├── inference.py ├── kfold.py ├── mol.py ├── ogbdata.py ├── score.py ├── shuffle_head.py └── tokenize_re.py /CODE_OF_CONDUCT.md: 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