diff --git a/README.md b/README.md index 4ced70c6bc683a6fd247183986ac5d04154a5f0d..87fe83e98fe1f26b15329bdd093bc145bdf96f89 100644 --- a/README.md +++ b/README.md @@ -15,7 +15,7 @@ Please do not hesitate to contact us for feedback or troubleshooting: ## 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, making deployment easier. Deploying a docker image just needs a docker pull which typically finishes in about a minute depending @@ -23,6 +23,15 @@ on your local hardware and internet connection. Singularity containers bootstrap from the docker container but must be built by the user. +### Conda + +``` +conda install bioconda::openstructure +``` + +Tested with [miniforge](https://conda-forge.org/miniforge/). + + ### Docker For complete documentation on using Docker with OpenStructure, diff --git a/examples/scoring/README.md b/examples/scoring/README.md index 2cd4098af8c8756aa90f5e3c194a636464f33461..eeb64eed0469ac6a19bf34fcb1203dd9264a7361 100644 --- a/examples/scoring/README.md +++ b/examples/scoring/README.md @@ -20,10 +20,11 @@ unzip -j example.zip The example commands here assume an OpenStructure installation ([compile instructions](https://openstructure.org/docs/install/)). -Running the computations in containers provide a considerably easier setup than -compiling OpenStructure from source. Instructions for setup and running -equivalent computations are available below for +Running the computations in conda or containers provide a considerably easier +setup than compiling OpenStructure from source. Instructions for setup and +running equivalent computations are available below for +* [Conda](#conda) * [Docker](#docker) * [Singularity](#singularity) @@ -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 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 For complete documentation on using Docker with OpenStructure, diff --git a/modules/doc/install.rst b/modules/doc/install.rst index e58a608f72875825a9c5ead78dc31ce125fdc18f..0a8e57c1c5564ad977dbb4948eb6503a173dde59 100644 --- a/modules/doc/install.rst +++ b/modules/doc/install.rst @@ -4,8 +4,8 @@ Installing OpenStructure From Source Brief Overview -------------------------------------------------------------------------------- -For a simple and portable way to use OpenStructure we recommend using a -container solution. We provide recipes to build images for +For a simple and portable way to use OpenStructure we recommend using conda or a +container solution. We provide a conda package and recipes to build images for `Docker <https://www.docker.com/>`_ and `Singularity <https://sylabs.io/singularity/>`_. The latest recipes and instructions can be found on our