RDKit_mETKDG

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.

Build Image

docker build -t rdkit .

Run Container

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

Examples

Example python scripts are available in the examples folder with README.

Maintainer

Shuzhe Wang

Acknowledgement

This docker image is created with https://github.com/mcs07/docker-rdkit as a template.

About

A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.

MIT License

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