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schwede
openstructure
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e95d7567
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e95d7567
authored
2 weeks ago
by
Studer Gabriel
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e95d7567
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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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