A home for docking evaluation and assessment
- Simplify the conversion of docking results and experimental data into an easily comparable format
- Evaluate the performance of a docking method with standardized metrics
- Visualize the performance of a docking method with standardized plots
- Perform cheminformatics analysis on the docked compounds
This package is basically a wrapper / guide for using various packages such as SciKit-Learn, Plotly, Pandas, and more...
git clone git@github.com:choderalab/harbor.git
cd harbor
mamba env create -f devtools/environment_macos.yml
pip install .