Installation

This page details how to get started with asapdiscovery and how to install it on your system.

There are three ways to install asapdiscovery:

  1. From conda-forge (recommended)

  2. Use the provided Docker image

  3. Developer installation from source

Installation from conda-forge

The easiest way to install asapdiscovery is to use the mamba (or conda) package manager. You can install asapdiscovery from the conda-forge channel using the following command: The openeye package is not available in the conda-forge channel, so you need to install it from the openeye channel. You will need to have an OpenEye license to use some functionality in the package. You can request a free academic license from the OpenEye website.

mamba create -n asapdiscovery python=3.10
mamba activate asapdiscovery
mamba install -c conda-forge asapdiscovery
mamba install -c openeye openeye-toolkits

Installation from Docker

A Docker image is available for asapdiscovery on the Github container registry ghcr.io You can pull the image using the following command:

 docker pull ghcr.io/choderalab/asapdiscovery:main

Now you can run the image using the following command:

docker run -it ghcr.io/choderalab/asapdiscovery:main

Note that the Docker image assumes that your OpenEye license is located at ~/.OpenEye/oe_license.txt. If your license is located elsewhere, you can mount it to the container using the -v flag and the relevant environment variables.

Developer installation from source

To install asapdiscovery from source, you will need to clone the repository, setup a compatible environment with mamba (or conda) and install the package using pip. You can do this using the following commands:

git clone git@github.com:choderalab/asapdiscovery.git
cd asapdiscovery
mamba env create -f devtools/conda-envs/asapdiscovery-ubuntu-latest.yml # chose relevant file for your platform
mamba activate asapdiscovery
cp devtools/repo_installer.sh . && chmod +x repo_installer.sh && ./repo_installer.sh

This will install the package in editable mode, so you can make changes to the code and see the changes reflected in the package. You can also run the tests using the following command: