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Verified Commit 10192f77 authored by Xavier Robin's avatar Xavier Robin
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...@@ -15,7 +15,7 @@ Please do not hesitate to contact us for feedback or troubleshooting: ...@@ -15,7 +15,7 @@ Please do not hesitate to contact us for feedback or troubleshooting:
## OpenStructure Installation ## OpenStructure Installation
For a simple and portable setup, we recommend using a containerized For a simple and portable setup, we recommend using a conda or a containerized
solution. OpenStructure provides its own Docker container registry, solution. OpenStructure provides its own Docker container registry,
making deployment easier. Deploying a docker image just needs a making deployment easier. Deploying a docker image just needs a
docker pull which typically finishes in about a minute depending docker pull which typically finishes in about a minute depending
...@@ -23,6 +23,15 @@ on your local hardware and internet connection. Singularity ...@@ -23,6 +23,15 @@ on your local hardware and internet connection. Singularity
containers bootstrap from the docker container but must be built containers bootstrap from the docker container but must be built
by the user. by the user.
### Conda
```
conda install bioconda::openstructure
```
Tested with [miniforge](https://conda-forge.org/miniforge/).
### Docker ### Docker
For complete documentation on using Docker with OpenStructure, For complete documentation on using Docker with OpenStructure,
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...@@ -20,10 +20,11 @@ unzip -j example.zip ...@@ -20,10 +20,11 @@ unzip -j example.zip
The example commands here assume an OpenStructure installation The example commands here assume an OpenStructure installation
([compile instructions](https://openstructure.org/docs/install/)). ([compile instructions](https://openstructure.org/docs/install/)).
Running the computations in containers provide a considerably easier setup than Running the computations in conda or containers provide a considerably easier
compiling OpenStructure from source. Instructions for setup and running setup than compiling OpenStructure from source. Instructions for setup and
equivalent computations are available below for running equivalent computations are available below for
* [Conda](#conda)
* [Docker](#docker) * [Docker](#docker)
* [Singularity](#singularity) * [Singularity](#singularity)
...@@ -87,6 +88,16 @@ You can override automatic extraction by providing SDF files with ligand ...@@ -87,6 +88,16 @@ You can override automatic extraction by providing SDF files with ligand
coordinates and connectivity information. If the receptor is provided in coordinates and connectivity information. If the receptor is provided in
PDB format, ligands must be provided in SDF format. PDB format, ligands must be provided in SDF format.
# Conda
Installing OpenStructure in Conda is as easy as:
```
conda install bioconda::openstructure
```
Commands can be run as usual. Tested with [miniforge](https://conda-forge.org/miniforge/).
# Docker # Docker
For complete documentation on using Docker with OpenStructure, For complete documentation on using Docker with OpenStructure,
......
...@@ -4,8 +4,8 @@ Installing OpenStructure From Source ...@@ -4,8 +4,8 @@ Installing OpenStructure From Source
Brief Overview Brief Overview
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
For a simple and portable way to use OpenStructure we recommend using a For a simple and portable way to use OpenStructure we recommend using conda or a
container solution. We provide recipes to build images for container solution. We provide a conda package and recipes to build images for
`Docker <https://www.docker.com/>`_ and `Docker <https://www.docker.com/>`_ and
`Singularity <https://sylabs.io/singularity/>`_. `Singularity <https://sylabs.io/singularity/>`_.
The latest recipes and instructions can be found on our The latest recipes and instructions can be found on our
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