ssmehta/rdkit repository overview

⁠RDKit Dockerfile

This repository contains a Dockerfile of RDKit⁠ for an automated build on Docker Hub⁠. RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.

⁠Usage

To run a container in interactive mode

docker run -it ssmehta/rdkit

A specific version of RDKit can be pulled using

docker run -it ssmehta/rdkit:<version>

The available versions are

• latest corresponds to the most recent stable release in this list
• Release_2016_03_3
• Release_2016_03_2
• Release_2016_03_1
• Release_2015_09_2
• Release_2015_03_1
• Release_2014_09_2

It is also possible to mount a host directory or attach data volume to the container's /data directory. The entrypoint script is set up to look for and automatically execute a script at /data/run.sh it if it exists.

⁠Building

Build with the usual

docker build -t rdkit .

and then run with

docker run -it rdkit