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Commit e95d7567 authored by Studer Gabriel's avatar Studer Gabriel
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Edit README.md

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...@@ -47,7 +47,9 @@ ost compare-structures -m model.pdb -r reference.cif.gz --lddt --local-lddt --qs ...@@ -47,7 +47,9 @@ ost compare-structures -m model.pdb -r reference.cif.gz --lddt --local-lddt --qs
Results should be computed within seconds and saved in the `out.json` file Results should be computed within seconds and saved in the `out.json` file
([see example output](compare-structures_example_out.json)). We refer to the ([see example output](compare-structures_example_out.json)). We refer to the
action documentation for in-depth description of the provided data items. [action documentation](https://openstructure.org/docs/actions/) for in-depth
description of the provided data items and description of optional flags that
compute additional scores.
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
...@@ -78,8 +80,9 @@ This only works in case of mmCIF input AND if the respective ligand is in the ...@@ -78,8 +80,9 @@ This only works in case of mmCIF input AND if the respective ligand is in the
PDB component dictionary which defines connectivity (matching based on compound PDB component dictionary which defines connectivity (matching based on compound
name). name).
Container solutions come with such a dictionary which has been created at build Container solutions come with such a dictionary which has been created at build
time. Check the Docker/Singularity instructions linked above on how to set the time. Check the detailed
latest dictionary, i.e. "Compound Library". [Docker](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/docker)/[Singularity](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/singularity)
instructions on how to set the latest dictionary, i.e. "Compound Library".
You can override automatic extraction by providing SDF files with ligand You can override automatic extraction by providing SDF files with ligand
coordinates and connectivity information. If the receptor is provided in coordinates and connectivity information. If the receptor is provided in
PDB format, ligands must be provided in SDF format. PDB format, ligands must be provided in SDF format.
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