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Verified Commit 5d40732a authored by Xavier Robin's avatar Xavier Robin
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doc: small touches

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...@@ -19,10 +19,10 @@ unzip -j example.zip ...@@ -19,10 +19,10 @@ unzip -j example.zip
# Run the examples # 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
compiling OpenStructure from source. Instructions for setup and running compiling OpenStructure from source. Instructions for setup and running
equivalent computations are available for equivalent computations are available below for
* [Docker](#docker) * [Docker](#docker)
* [Singularity](#singularity) * [Singularity](#singularity)
...@@ -45,9 +45,9 @@ default output (out.json): ...@@ -45,9 +45,9 @@ default output (out.json):
ost compare-structures -m model.pdb -r reference.cif.gz --lddt --local-lddt --qs-score ost compare-structures -m model.pdb -r reference.cif.gz --lddt --local-lddt --qs-score
``` ```
Results should be computed within seconds and example output can be found Results should be computed within seconds and saved in the `out.json` file
[here](compare-structures_example_out.json). We refer to the action ([see example output](compare-structures_example_out.json)). We refer to the
documentation for in-depth description of the provided data items. action documentation for in-depth description of the provided data items.
By default, model-reference chains are aligned using Needleman-Wunsch. By default, model-reference chains are aligned using Needleman-Wunsch.
Many benchmarking efforts such as CASP and CAMEO assume residue numbers Many benchmarking efforts such as CASP and CAMEO assume residue numbers
...@@ -66,9 +66,10 @@ We can compute LDDT-PLI and BiSyRMSD with: ...@@ -66,9 +66,10 @@ We can compute LDDT-PLI and BiSyRMSD with:
ost compare-ligand-structures -m model.pdb -r reference.cif.gz -ml *.sdf --rmsd --lddt-pli ost compare-ligand-structures -m model.pdb -r reference.cif.gz -ml *.sdf --rmsd --lddt-pli
``` ```
Results should be computed within seconds and example output can be found Results should be computed within seconds and saved in the `out.json` file
[here](compare-ligand-structures_example_out.json). We refer to the action ([See example output ](compare-ligand-structures_example_out.json)). We refer
documentation for in-depth description of the provided data items. to the action documentation for in-depth description of the provided data
items.
Again, it is advised to use the `-rna` flag if applicable. In this example, Again, it is advised to use the `-rna` flag if applicable. In this example,
reference ligands are directly extracted from the provided mmCIF file based on reference ligands are directly extracted from the provided mmCIF file based on
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