The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
This brings over some of the work that I did while getting Precision FDA running. There are a couple main points:
New Dockerfiles
The major differences here are that bypassing a virtualenv (since we are using Docker), and I'm cleaning up some things after build in order to reduce image size
Added Makefile
This is handy when I need to perform certain commands which can be comprised of multiple steps. Some of these types of solutions already exist in other scripts, but I think this might be a good place to consolidate all your developer scripts. I created some documentation around this in Makefile.md
Action on release to build and upload using GithubActions
Whenever a release is created a build will run on Actions and do all the docker build steps for you. You will need to configure the DOCKER_USERNAME and DOCKER_PASSWORD
I'm happy to walk through all of this and give a demo of the Makefile
TODO:
[x] Trim up dev_requirements.txt (mordred, MolVS, etc...)
This brings over some of the work that I did while getting Precision FDA running. There are a couple main points:
Makefile.md
release
to build and upload using GithubActions Whenever a release is created a build will run on Actions and do all the docker build steps for you. You will need to configure theDOCKER_USERNAME
andDOCKER_PASSWORD
I'm happy to walk through all of this and give a demo of the Makefile
TODO:
./install_dev_dependencies.sh
linux/arm64
platform to docker build