├── .gitattributes ├── GUIDE.md ├── LICENSE ├── README.md ├── environment.yml ├── environment_cpu.yml └── molgrad ├── __init__.py ├── baseline_prod.py ├── baseline_train.py ├── baseline_utils.py ├── clean_data.py ├── global_imp.py ├── ig.py ├── main.py ├── net.py ├── net_utils.py ├── notebooks ├── PPB_fatty_acids.ipynb ├── PPB_property_cliffs.ipynb ├── PPB_roche_pharm.ipynb ├── baseline │ ├── .ipynb_checkpoints │ │ ├── cyp_motif-checkpoint.ipynb │ │ ├── herg_motif-checkpoint.ipynb │ │ └── ppb_motif.py-checkpoint.ipynb │ ├── cyp_motif.ipynb │ ├── herg_motif.ipynb │ └── ppb_motif.py.ipynb ├── caco2_global_analysis.ipynb ├── caco2_property_cliffs.ipynb ├── caco2_property_cliffs_oof.ipynb ├── cyp_global_analysis.ipynb ├── cyp_motif.ipynb ├── cyp_property_cliffs.ipynb ├── cyp_property_cliffs_oof.ipynb ├── hERG_property_cliffs.ipynb ├── herg_global_analysis.ipynb ├── herg_motif.ipynb ├── herg_property_cliffs_oof.ipynb ├── ppb_global_analysis.ipynb └── ppb_property_cliffs_oof.ipynb ├── prod.py ├── scaffold.py ├── scaffold_oof.py ├── train.py ├── train_ext.py ├── train_prod.py ├── utils.py ├── vis.py └── vis_baseline.py /.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/josejimenezluna/molgrad/HEAD/.gitattributes -------------------------------------------------------------------------------- /GUIDE.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/josejimenezluna/molgrad/HEAD/GUIDE.md -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/josejimenezluna/molgrad/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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