RDKit Docker Images for Centos8

Tim Dudgeon 2019-12-16

Containers

We now have a better approach for building Centos based RDKit Docker images now that Centos 8 is available.

We previously described our approach to building container images for RDKit (see here for example). Key to our approach is keeping the image size relatively small.

Up till now building Centos based images has been tricky as since the March 2019 release of RDKit a very recent version of the boost libraries were required (due to the switch to modern C++), but the ones that come with Centos 7 are too old, as well as RDKit now requiring Python 3 which traditionally has not played nicely with Centos 7. We did find a workaround for all this, but it was not nice.

Now that Centos 8 is available this problem is solved and we’ve been able to simplify the process. The approach closely follows the one we use for Debian based images. We’ve pushed Python3 and Java images for the October 2019 RDKit releases and a build from the master branch and from now on will do our best to generate these as well as the Debian based images for future releases. We might also provide Centos based cartridge and Tomcat images, but generating those is more complex so stick with Debian based images for those for now.

See the GitHub repo for all the details (and the various branches you’ll find there).