From 10192f774d70d2cf661f0837b543e9bf45734968 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Mon, 26 May 2025 16:52:14 +0200
Subject: [PATCH] doc: conda

---
 README.md                  | 11 ++++++++++-
 examples/scoring/README.md | 17 ++++++++++++++---
 modules/doc/install.rst    |  4 ++--
 3 files changed, 26 insertions(+), 6 deletions(-)

diff --git a/README.md b/README.md
index 4ced70c6..87fe83e9 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 2cd4098a..eeb64eed 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 e58a608f..0a8e57c1 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
-- 
GitLab