This Docker image provides a Debian distribution with Python 3 and all other dependencies installed via the Debian package manager. A modified version of RDKit from the master branch (as of April 2019) is compiled from source.
In particular, the modifications are for RDKit's experimental torsion knowledge distance geometry (ETKDG) conformer generator in order to improve sampling of macrocyclic molecules.
docker build -t rdkit .
To bring up a interactive terminal:
docker run -it --rm rdkit:latest
Or invoke the python 3 interpreter via:
docker run -it --rm rdkit:latest python
Example python scripts are available in the examples folder with README.
Shuzhe Wang
This docker image is created with https://github.com/mcs07/docker-rdkit as a template.