https://github.com/mcs07/docker-rdkit
RDKit Docker images
https://github.com/mcs07/docker-rdkit
cheminformatics docker-image rdkit
Last synced: 11 months ago
JSON representation
RDKit Docker images
- Host: GitHub
- URL: https://github.com/mcs07/docker-rdkit
- Owner: mcs07
- License: mit
- Created: 2018-07-13T22:51:20.000Z (almost 8 years ago)
- Default Branch: master
- Last Pushed: 2022-07-06T15:21:46.000Z (almost 4 years ago)
- Last Synced: 2025-04-13T05:40:43.650Z (about 1 year ago)
- Topics: cheminformatics, docker-image, rdkit
- Language: Dockerfile
- Homepage: https://hub.docker.com/r/mcs07/rdkit/
- Size: 7.81 KB
- Stars: 19
- Watchers: 2
- Forks: 11
- Open Issues: 2
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# RDKit Docker Image
[RDKit](https://github.com/rdkit/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](https://github.com/mcs07/docker-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](https://hub.docker.com/r/continuumio/miniconda3/) image and using `conda install` to add RDKit and other dependencies.
## Running
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
## Building
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 .
## Related Projects
- https://github.com/InformaticsMatters/docker-rdkit