├── LICENSE.md ├── README.md ├── data ├── CHEMBL2321810.smi ├── CHEMBL2321810_act.csv ├── CHEMBL2321810_scaffold.mol ├── CHEMBL3638592.smi ├── CHEMBL3638592_act.csv ├── CHEMBL3638592_scaffold.mol ├── fw_act.csv ├── fw_mols.smi └── scaffold.mol ├── free_wilson.py ├── free_wilson_enumeration.py ├── free_wilson_regression.py ├── free_wilson_rgroup.py ├── free_wilson_utils.py ├── rgroup_generator.py └── rgroups_to_vector.py /LICENSE.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/Free-Wilson/HEAD/LICENSE.md -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/Free-Wilson/HEAD/README.md -------------------------------------------------------------------------------- /data/CHEMBL2321810.smi: 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