diff --git a/README.md b/README.md index 87fe83e98fe1f26b15329bdd093bc145bdf96f89..a4cf05de48d5c8cc2759e7bc67cc81eaed6ec35d 100644 --- a/README.md +++ b/README.md @@ -15,24 +15,37 @@ Please do not hesitate to contact us for feedback or troubleshooting: ## OpenStructure Installation -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 -on your local hardware and internet connection. Singularity -containers bootstrap from the docker container but must be built -by the user. - ### Conda +OpenStructure is available as a [conda package on +Bioconda](https://bioconda.github.io/recipes/openstructure/README.html) for a simple and portable setup. +You can install it with the following command: + ``` conda install bioconda::openstructure ``` Tested with [miniforge](https://conda-forge.org/miniforge/). +You can then run a test script: + +``` +wget https://git.scicore.unibas.ch/schwede/openstructure/-/raw/master/docker/test_docker.py -O test_ost.py +ost test_ost.py +``` + +### Containers + +For a fully portable setup, we provide containerized solutions. +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 +on your local hardware and internet connection. Singularity +containers bootstrap from the docker container but must be built +by the user. Both solutions require root permissions. -### Docker + +#### Docker For complete documentation on using Docker with OpenStructure, [click here](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/docker). @@ -51,7 +64,8 @@ And run a test script: wget https://git.scicore.unibas.ch/schwede/openstructure/-/raw/master/docker/test_docker.py -O test_ost.py docker run --rm -v $(pwd):/home registry.scicore.unibas.ch/schwede/openstructure:latest test_ost.py ``` -### Singularity + +#### Singularity For complete documentation on using Singularity with OpenStructure, [click here](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/singularity). diff --git a/examples/scoring/README.md b/examples/scoring/README.md index eeb64eed0469ac6a19bf34fcb1203dd9264a7361..a75c98cfc71394bdd5634c737ad8dfef926dfcc4 100644 --- a/examples/scoring/README.md +++ b/examples/scoring/README.md @@ -20,8 +20,8 @@ unzip -j example.zip The example commands here assume an OpenStructure installation ([compile instructions](https://openstructure.org/docs/install/)). -Running the computations in conda or containers provide a considerably easier -setup than compiling OpenStructure from source. Instructions for setup and +To simplify the setup, we recommend Conda or containers instead of compiling +OpenStructure from source. Instructions for setup and running equivalent computations are available below for * [Conda](#conda) @@ -90,6 +90,8 @@ PDB format, ligands must be provided in SDF format. # Conda +OpenStructure is available as a [conda package on +Bioconda](https://bioconda.github.io/recipes/openstructure/README.html) Installing OpenStructure in Conda is as easy as: ```