LigateProject's repositories
Language:PythonApache-2.0000
Computer-Aided-Drug-Design-workflow
Free-energy workflow providing relative binding free energies from enhanced-sampling MD to rank drug candidates
Pose-Selector-workflow
Free-energy workflow providing absolute binding free energies from short MD and implicit-solvation to assess the stability of docking poses
Binding-Affinity-Prediction-workflow
Free-energy workflow providing absolute binding free energies from MD and implicit-solvation
Language:PythonApache-2.0000
dask-data-analysis
Data analysis in the ligate project using dask
Language:Jupyter NotebookGPL-3.0000
Language:C++MIT000