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schwede
openstructure
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7d45d962
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authored
3 weeks ago
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Studer Gabriel
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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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