DOCK 3.8:How to install pydock3: Difference between revisions
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3. Activate the conda environment and install pydock3 onto it with pip. Do not cd into the pydock3 folder itself before running pip. | 3. Activate the conda environment and install pydock3 onto it with pip. Do not cd into the pydock3 folder itself before running pip. | ||
<code>conda activate your_env_name | <code>conda activate your_env_name</code> | ||
pip install -e pydock3</code> | |||
<code>pip install -e pydock3</code> | |||
'''Note:''' requires Python>=3.8 | '''Note:''' requires Python>=3.8 | ||
[[Category:DOCK 3.8]] | [[Category:DOCK 3.8]] | ||
Revision as of 18:47, 25 August 2026
pydock3 is a Python package wrapping the DOCK Fortran program that provides tools to help standardize and automate the computational methods employed in molecular docking.
Note: if you are at UCSF on gimel or wynton, you do not need to install, the software is already locally maintained.
Instructions
1. git clone the following repo: https://github.com/docking-org/pydock3 into a folder of your choice. Navigate to the folder first before cloning.
git clone https://github.com/docking-org/pydock3
2. Now that you have a new folder called pydock3, create a new conda environment to install packages into. Make sure it has python version>=3.8. Replace 'your_env_name' with your chosen environment name.
conda create -n your_env_name python=3.8
3. Activate the conda environment and install pydock3 onto it with pip. Do not cd into the pydock3 folder itself before running pip.
conda activate your_env_name
pip install -e pydock3
Note: requires Python>=3.8