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Commit 7d45d962 authored by Studer Gabriel's avatar Studer Gabriel
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Edit README.md

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...@@ -8,6 +8,16 @@ OpenStructure provides "actions" for general benchmarking use cases. ...@@ -8,6 +8,16 @@ OpenStructure provides "actions" for general benchmarking use cases.
* **compare-ligand-structures**: Focuses on comparisons of interactions between * **compare-ligand-structures**: Focuses on comparisons of interactions between
polymer entities and non-polymer entities, i.e. small molecule ligands 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 The example commands here assume an OpenStructure installation
(compile instructions: https://openstructure.org/docs/install/). (compile instructions: https://openstructure.org/docs/install/).
Running the computations in containers provide a considerably easier setup than Running the computations in containers provide a considerably easier setup than
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