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schwede
openstructure
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cf374ca0
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cf374ca0
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1 year ago
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Studer Gabriel
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Document action usage in singularity container
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@@ -65,6 +65,47 @@ Then (in the same terminal window) to invoke IPython app one can just type:
To make the alias permanent put it into your ``.bashrc`` file or whatever file
you use to store the aliases.
Actions
-------
To see the list of available actions do:
.. code-block::
singularity run --app OST ost.img -h
To run chosen action do:
.. code-block::
singularity run --app OST ost.img <ACTION NAME>
Here is an example run of the compare-structures action:
.. code-block::
singularity run --app OST ost.img compare-structures \
--model model.pdb \
--reference reference.cif \
--output scores.json \
--lddt \
--local-lddt
In order to see all available options for this action run:
.. code-block::
singularity run --app OST ost.img compare-structures -h
CASP15 used lDDT for RNA scoring. lDDT runs stereochemistry checks by default,
removing sidechains if they have problematic stereochemistry. This gives lower
lDDT scores. The full residue is removed if the backbone has problematic
stereochemistry resulting in an lDDT score of 0.0 for that particular residue.
Stereochemistry checks for RNA were not yet available in CASP15. To reproduce
these results, use the ``--lddt-no-stereochecks`` flag. This disables
stereochemistry checks for lDDT computation but stereochemical irregularities
are still reported in the output.
The Compound Library
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