harbor

A home for docking evaluation and assessment

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 git@github.com:choderalab/harbor.git
cd harbor

# this creates a mamba / conda environment and install all the packages needed for the program
mamba env create -f devtools/environment.yml

# this installs harbor into the harbor environment
# use pip install -e. if you want to develop it and have it be an editable install
conda activate harbor
pip install .