From 7d45d9628cf3859476d5ba8cf253b48cedba7e31 Mon Sep 17 00:00:00 2001 From: Studer Gabriel <gabriel.studer@unibas.ch> Date: Fri, 16 May 2025 15:30:29 +0000 Subject: [PATCH] Edit README.md --- examples/scoring/README.md | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/examples/scoring/README.md b/examples/scoring/README.md index 2ab3aa24..b8500ab9 100644 --- a/examples/scoring/README.md +++ b/examples/scoring/README.md @@ -8,6 +8,16 @@ OpenStructure provides "actions" for general benchmarking use cases. * **compare-ligand-structures**: Focuses on comparisons of interactions between polymer entities and non-polymer entities, i.e. small molecule ligands +# Before doing any scoring +Pull example data from the repository: + +``` +wget https://git.scicore.unibas.ch/schwede/openstructure/-/archive/master/openstructure-master.zip?path=examples/scoring -O example.zip +unzip -j example.zip +``` + +# Run the examples + 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 -- GitLab