├── .gitignore ├── LICENSE ├── Mpro_final.csv ├── README.md ├── active_classifictaion.ipynb ├── active_docking.ipynb ├── active_docking_dockstring.ipynb ├── active_regression.ipynb ├── active_shape_search.ipynb ├── align3D_score.py ├── data ├── 2chw_lig.sdf ├── 2zdt_receptor.oedu ├── MAPK1.csv ├── README.md ├── aminobenzoic_100.smi ├── aminobenzoic_ok.smi ├── carboxylic_acids_100.smi ├── carboxylic_acids_500.smi ├── carboxylic_acids_ok.smi ├── primary_amines_100.smi ├── primary_amines_500.smi ├── primary_amines_ok.smi └── screen.csv ├── evaluators.py ├── gen_conformers.py └── images └── active_learning.png /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/LICENSE -------------------------------------------------------------------------------- /Mpro_final.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/Mpro_final.csv -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/README.md -------------------------------------------------------------------------------- /active_classifictaion.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/active_classifictaion.ipynb -------------------------------------------------------------------------------- /active_docking.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/active_docking.ipynb -------------------------------------------------------------------------------- /active_docking_dockstring.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/active_docking_dockstring.ipynb -------------------------------------------------------------------------------- /active_regression.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/active_regression.ipynb -------------------------------------------------------------------------------- /active_shape_search.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/active_shape_search.ipynb -------------------------------------------------------------------------------- /align3D_score.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/align3D_score.py -------------------------------------------------------------------------------- /data/2chw_lig.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/2chw_lig.sdf -------------------------------------------------------------------------------- /data/2zdt_receptor.oedu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/2zdt_receptor.oedu -------------------------------------------------------------------------------- /data/MAPK1.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/MAPK1.csv -------------------------------------------------------------------------------- /data/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/README.md -------------------------------------------------------------------------------- /data/aminobenzoic_100.smi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/aminobenzoic_100.smi -------------------------------------------------------------------------------- /data/aminobenzoic_ok.smi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/aminobenzoic_ok.smi -------------------------------------------------------------------------------- /data/carboxylic_acids_100.smi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/carboxylic_acids_100.smi -------------------------------------------------------------------------------- /data/carboxylic_acids_500.smi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/carboxylic_acids_500.smi -------------------------------------------------------------------------------- /data/carboxylic_acids_ok.smi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/carboxylic_acids_ok.smi -------------------------------------------------------------------------------- /data/primary_amines_100.smi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/primary_amines_100.smi -------------------------------------------------------------------------------- /data/primary_amines_500.smi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/primary_amines_500.smi -------------------------------------------------------------------------------- /data/primary_amines_ok.smi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/primary_amines_ok.smi -------------------------------------------------------------------------------- /data/screen.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/data/screen.csv -------------------------------------------------------------------------------- /evaluators.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/evaluators.py -------------------------------------------------------------------------------- /gen_conformers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/gen_conformers.py -------------------------------------------------------------------------------- /images/active_learning.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/active_learning_tutorials/HEAD/images/active_learning.png --------------------------------------------------------------------------------