├── LICENSE ├── README.md ├── data ├── cdk5 │ ├── all.smi │ ├── core.smi │ ├── ref.smi │ └── test.smi ├── drd2 │ ├── core.smi │ ├── ref.smi │ └── test.smi ├── f7 │ ├── all.smi │ ├── core.smi │ ├── ref.smi │ └── test.smi ├── gnrhr │ ├── all.smi │ ├── core.smi │ ├── ref.smi │ └── test.smi ├── il4 │ ├── all.smi │ ├── core.smi │ ├── ref.smi │ └── test.smi ├── jak1 │ ├── all.smi │ ├── core.smi │ ├── ref.smi │ └── test.smi ├── mapk14 │ ├── all.smi │ ├── core.smi │ ├── ref.smi │ └── test.smi ├── mgll │ ├── all.smi │ ├── core.smi │ ├── ref.smi │ └── test.smi ├── mmp2 │ ├── all.smi │ ├── core.smi │ ├── ref.smi │ └── test.smi ├── pik3ca │ ├── all.smi │ ├── core.smi │ ├── ref.smi │ └── test.smi ├── prss2 │ ├── all.smi │ ├── core.smi │ ├── ref.smi │ └── test.smi └── tyk2 │ ├── all.smi │ ├── core.smi │ ├── ref.smi │ └── test.smi ├── r_FW.py ├── r_fit.py ├── r_predict.py ├── requirements.txt ├── scripts ├── get_new.py ├── plot_12.py ├── r_plot_fit.py └── rand_split.py └── src ├── assemble.py ├── 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