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marcvdijk committed Dec 13, 2019
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# mdstudio_haddock

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![Configuration settings](mdstudio-logo.png)

This repository gathers different interfaces to HADDOCK software (http://www.bonvinlab.org/software/haddock2.2/) developed by
the group of Prof. dr. Alexandre Bonvin at Utrecht University.
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The complete list of commands (including native ones) can be obtained with `help` and each command has a description/usage output with `help command`.

## Installation Quickstart
MDStudio haddock can be used in the MDStudio environment as Docker container or as standalone service.

### Install option 1 Pre-compiled Docker container
MDStudio haddock can be installed quickly from a pre-compiled docker image hosted on DockerHub by:

docker pull mdstudio/mdstudio_haddock
docker run (-d) mdstudio/mdstudio_haddock

In this mode you will first need to launch the MDStudio environment itself in order for the MDStudio haddock service to
connect to it. You can unify this behaviour by adding the MDStudio haddock service to the MDStudio service environment as:

MDStudio/docker-compose.yml:
services:
mdstudio_haddock:
image: mdstudio/mdstudio_haddock
links:
- crossbar
environment:
- CROSSBAR_HOST=crossbar
volumes:
- ${WORKDIR}/mdstudio_haddock:/tmp/mdstudio/mdstudio_haddock

And optionally add `mdstudio_haddock` to MDStudio/core/auth/settings.dev.yml for automatic authentication and
authorization at startup.

### Install option 2 custom build Docker container
You can custom build the MDStudio haddock Docker container by cloning the MDStudio_haddock GitHub repository and run:

docker build MDStudio_haddock/ -t mdstudio/mdstudio_haddock

After successful build of the container follow the steps starting from `docker run` in install option 1.

### Install option 3 standalone deployment of the service
If you prefer a custom installation over a (pre-)build docker container you can clone the MDStudio_haddock GitHub
repository and install `mdstudio_haddock` locally as:

pip install (-e) mdstudio_haddock/

Followed by:

./entry_point_mdstudio_haddock.sh

or

export MD_CONFIG_ENVIRONMENTS=dev,docker
python -u -m mdstudio_haddock

## Acknowledgment

This project has been developed in the Computational Structural Biology group of Utrecht University.
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