Public | Automated Build

Last pushed: a year ago
Short Description
RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
Full Description

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
Docker Pull Command
Owner
ssmehta
Source Repository