diff --git a/examples/scoring/README.md b/examples/scoring/README.md index 2ab3aa24a37e68deafe6db39cfddac7c3661b84c..b8500ab9564c342d8a04ce0704e01c8e91b2f937 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