Developing webapps with RDKit and Chembience

Preparing the missing building blocks

In a previous post, I had started working on a development environment for developing webapps with RDKit. Well, I clearly hadn’t heard of Chembience, which defines itself as “a Docker-based platform supporting the fast development of chemoinformatics-centric web applications and microservices”. And boy do they deliver. The only thing that was not yet there for me was django-rdkit, and the fact that it’s Django 2 which is shipped by default. I asked help to Markus, and he told me how to have Django 3 in Chembience. I also created a conda-forge recipe for django-rdkit, thanks to Riccardo’s help so that I could include it in the build of my custom chembience environment. Building chembience with Django 3 and django-rdkit

It’s quite straightforward, after following the base installation, change the chembience/context/build/django/requirements.txt file to look like this:

django == 3.1.3
django-rdkit == 0.3.0

I’m setting specific versions of django and django-rdkit, as I know these ones are working together, but obviously you could be looser.

Finally, run ./chembience/build to build the docker images of chembience (it can take some time and memory the first time). Once this is finished, run ~/chembient/django/up to start the Docker containers, and you have a development environment with django-rdkit available!

Thanks for Markus and Riccardo’s help to have all of this working!