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 vs-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.
It is controlled by the dockerfile Dockerfile-rdkit-base, and is pushed with
the release tag that the dependent images will use: -
$ IMAGE_TAG=2.0.0 docker-compose -f docker-compose-manual.yaml build
$ IMAGE_TAG=2.0.0 docker-compose -f docker-compose-manual.yaml push
Publish it before running the release workflow below - Dockerfile-fns,
-moldb, -mordred, -oddt and -prep are all FROM it and will fail to
build without it.
The other images are built automatically by the GitHub workflows, where: -
- The
publish-tagworkflow, run manually, results in a series of images carrying the tag you give it (e.g.:2.0.0). This is how releases are made: the Job Definitions pin these static tags, so a tag must never be reused - Every change to the
mainbranch results in a series of:stableimages - Every change to the
stagingbranch results in a series of:latestimages
:stable and :latest are dynamic tags, intended for development only. See
versioning
in the squonk2-jobs umbrella repository.