├── LICENSE ├── PyRMD2Dock_useful_scripts ├── create_distribution_plot.py ├── get_actives_inactives.py ├── prepare_benchmarking_dirs.py ├── prepare_docking_ranking.py └── select_best_RMD.py ├── PyRMD_v1.03.py ├── README.md ├── configuration_file.ini ├── pyrmd_environment.yml └── tutorials ├── benchmark ├── PyRMD_v1.03.py ├── configuration_benchmark.ini ├── met_chembl.csv └── met_decoys.ism └── screening ├── PyRMD_v1.03.py ├── configuration_screening.ini ├── mcule_sample.smi └── met_chembl.csv /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cosconatilab/PyRMD/HEAD/LICENSE -------------------------------------------------------------------------------- /PyRMD2Dock_useful_scripts/create_distribution_plot.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cosconatilab/PyRMD/HEAD/PyRMD2Dock_useful_scripts/create_distribution_plot.py 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