RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
This Docker image provides a Debian distribution with Python 3 and all other dependencies installed via the Debian package manager. RDKit is compiled from source.
This Docker image is designed to provide a lightweight RDKit installation, without any unnecessary build tools or package management infrastructure in the final image. Other images may inherit from it, or use it as an earlier stage in a multi-stage build process. See the mcs07/postgres-rdkit image for an example of this.
For a more complete environment that is easier to work with but results in a larger image, you may be better served by using a miniconda image and using conda install to add RDKit and other dependencies.
Run rdkit container with an interactive shell:
docker run -it --rm mcs07/rdkit:latest /bin/bash
Or a python interpreter:
docker run -it --rm mcs07/rdkit:latest python3
A multi-stage docker build is used to produce a lightweight production image without all the build dependencies. To build, run:
docker build -t rdkit .