├── LICENSE ├── README.md ├── configs ├── CPrMG-VQSLT.yml └── CProMG-VQS.yml ├── data ├── dock_scores.csv ├── split_by_name1000.pt ├── test │ ├── 1 │ │ ├── molecule.mol2 │ │ └── pocket.pdb │ └── 2 │ │ ├── molecule.mol2 │ │ └── pocket.pdb ├── test_list.tsv └── valid_list.csv ├── env_CProMG.yml ├── gen.py ├── models ├── TRM.py ├── __pycache__ │ ├── TRM.cpython-37.pyc │ ├── TRM.cpython-39.pyc │ ├── common.cpython-37.pyc │ ├── common.cpython-39.pyc │ ├── decoder.cpython-37.pyc │ ├── decoder.cpython-39.pyc │ ├── encoder.cpython-37.pyc │ ├── encoder.cpython-39.pyc │ ├── search.cpython-37.pyc │ └── search.cpython-39.pyc ├── common.py ├── decoder.py ├── encoder.py └── search.py ├── pretrained └── __init__.py ├── train.py └── utils ├── .DS_Store ├── __pycache__ ├── data.cpython-37.pyc ├── data.cpython-39.pyc ├── early_stop.cpython-37.pyc ├── early_stop.cpython-39.pyc ├── hist.cpython-37.pyc ├── hist.cpython-39.pyc ├── misc.cpython-37.pyc ├── misc.cpython-39.pyc ├── protein_ligand.cpython-37.pyc ├── protein_ligand.cpython-39.pyc ├── sascorer.cpython-37.pyc ├── sascorer.cpython-39.pyc ├── train.cpython-37.pyc ├── train.cpython-39.pyc ├── transforms.cpython-37.pyc ├── transforms.cpython-39.pyc ├── warmup.cpython-37.pyc └── warmup.cpython-39.pyc ├── chem.py ├── data.py ├── datasets ├── __init__.py ├── __pycache__ │ ├── __init__.cpython-37.pyc │ ├── __init__.cpython-39.pyc │ ├── pl.cpython-37.pyc │ └── pl.cpython-39.pyc └── pl.py ├── docking.py ├── early_stop.py ├── fpscores.pkl.gz ├── misc.py ├── myZip.pkl ├── protein_ligand.py ├── reconstruct.py ├── sascorer.py ├── train.py ├── transforms.py └── warmup.py /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lijianing0902/CProMG/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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