├── LICENSE ├── README.md ├── assets └── concept.png ├── exps ├── dock │ ├── docking │ │ ├── 5ht1b.pdbqt │ │ ├── braf.pdbqt │ │ ├── docking.py │ │ ├── fa7.pdbqt │ │ ├── jak2.pdbqt │ │ ├── parp1.pdbqt │ │ └── qvina02 │ ├── eval.py │ ├── hparams.yaml │ └── run.py └── pmo │ ├── eval.py │ ├── main │ ├── f_rag │ │ ├── hparams.yaml │ │ └── run.py │ └── optimizer.py │ └── run.py ├── fusion ├── fuser.py ├── safegpt.py ├── sample.py ├── slicer.py ├── trainer │ ├── train.py │ └── utils.py └── utils_eval.py ├── ga ├── crossover.py ├── ga.py └── mutate.py ├── get_vocab.py ├── license_thirdparty ├── LICENSE_GA ├── LICENSE_MOLBART ├── LICENSE_MOOD ├── LICENSE_PMO └── LICENSE_SAFE └── preprocess.py /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NVlabs/f-RAG/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: 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