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harbor

A home for docking evaluation and assessment

GitHub Actions Build Status codecov pre-commit.ci status Documentation Status

What should harbor help me do?

  • 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

Informed by the following resources:

https://projects.volkamerlab.org/teachopencadd/talktorials/T007_compound_activity_machine_learning.html

Dependencies and Installation

This package is basically a wrapper / guide for using various packages such as SciKit-Learn, Plotly, Pandas, and more...

git clone [email protected]:choderalab/harbor.git
cd harbor
mamba env create -f devtools/environment_macos.yml
pip install .

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A home for docking evaluation and assessment

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