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schwede
openstructure
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95686ed0
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Xavier Robin
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doc: give me the right command directly
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examples/scoring/README.md
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@@ -92,18 +92,17 @@ PDB format, ligands must be provided in SDF format.
For complete documentation on using Docker with OpenStructure,
[
click here
](
https://git.scicore.unibas.ch/schwede/openstructure/tree/master/docker
)
.
This section provides a quick-start guide to help you get up and running with scoring using Docker.
Most docker installations require you to add
`sudo`
in front of the following commands.
Get the latest Docker image from the OpenStructure registry:
```
docker pull registry.scicore.unibas.ch/schwede/openstructure:latest
sudo
docker pull registry.scicore.unibas.ch/schwede/openstructure:latest
```
run one of the scoring examples, other examples need to be adapted accordingly:
```
docker run --rm -v $(pwd):/home registry.scicore.unibas.ch/schwede/openstructure:latest compare-structures -m model.pdb -r reference.cif.gz --lddt --local-lddt --qs-score
sudo
docker run --rm -v $(pwd):/home registry.scicore.unibas.ch/schwede/openstructure:latest compare-structures -m model.pdb -r reference.cif.gz --lddt --local-lddt --qs-score
```
# Singularity
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