autodock-vina

Download        : docker pull ghcr.io/autamus/autodock-vina
Compressed Size : 45MB

Description

AutoDock Vina is an open-source program for doing molecular docking

Usage

Pull (Download)

To download the latest version of autodock-vina run,

docker pull ghcr.io/autamus/autodock-vina:latest

or to download a specific version of autodock-vina run,

docker pull ghcr.io/autamus/autodock-vina:1.1.2

Run

To run the container as an application run,

docker run --rm ghcr.io/autamus/autodock-vina autodock-vina --version

or to run the container in an interactive session run,

docker run -it --rm ghcr.io/autamus/autodock-vina bash

Mounting volumes between the container and your machine

To access files from your machine within the autodock-vina container you’ll have to mount them using the -v external/path:internal/path option.

For example,

docker run -v ~/Documents/Data:/Data ghcr.io/autamus/autodock-vina autodock-vina /Data/myData.csv

which will mount the ~/Documents/Data directory on your computer to the /Data directory within the container.

HPC

If you’re looking to use this container in an HPC environment we recommend using Singularity-HPC to use the container just as any other module on the cluster. Check out the SHPC autodock-vina container here.