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Dockerfile for building RDKit

These images are created by doing a full RDKit build within the container. As such they contain a lot of packages and are large in size and are NOT suitable for production hosting of services. Only use them if you need to have the entire RDKit build infrastructure in place.

For production hosting you should instead use our second generation images that are hosted in this GitHub repo. The thinking behind this is described in our blog.

Branches and tags

  • master - build from current RDKit master branch
  • Release_2015_03_1 - build from the Release_2015_03_1 release tag
  • Release_2015_09_2 - build from the Release_2015_09_2 release tag
  • Release_2016_03_1 - build from the Release_2016_03_1 release tag
  • Release_2016_09_2 - build from the Release_2016_09_2 release tag
  • Release_2017_03_1 - build from the Release_2017_03_1 release tag
  • Release_2017_03_3 - build from the Release_2017_03_3 release tag
  • Release_2017_09_1 - build from the Release_2017_09_1 release tag
  • Release_2018_03_4 - build from the Release_2018_03_4 release tag

GitHub repo for RDKit is here. GitHub repo for this project is here

Build and run

Create and run the docker image like this:

docker build . docker run -it --rm <container id> bash

Or alternatively use the pre-built image on Dockerhub

docker pull informaticsmatters/rdkit docker run -it --rm informaticsmatters/rdkit bash