This repo contains a set of tools for running virtual screening operations. The tools can be used standalone, but many are also packaged up as Squonk2 jobs.
More information can be found in the following docs:
These tools are available under the Apache2.0 license.
The image builds are accomplished using GitHib workflows in this repository.
The rdkit-base image on which a number of the other images depend on is
built manually and pushed to docker hub when the RDKit release needs to be updated.
At the moment we push the image informaticsmatters/rdkit-base:latest, and this is
controlled by the dockerfile Dockerfile-rdkit-base.
The other images are built automatically by the GitHub workflows, where: -
- Every change to the
mainbranch results in a series of:stableimages - Every change to the
stagingbranch results in a series of:latestimages