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Commit 386ae091 authored by Studer Gabriel's avatar Studer Gabriel
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add examples in the Singularity documentation

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...@@ -57,6 +57,43 @@ To list all available |project| modelling actions: ...@@ -57,6 +57,43 @@ To list all available |project| modelling actions:
singularity run --app PM promod.img help singularity run --app PM promod.img help
So you can either run an action with:
.. code-block:: bash
singularity run --app PM promod.img build-model [options]
or an arbitrary Python script using OpenStructure / |project| with:
.. code-block:: bash
singularity run --app PM promod.img my_script.py [options]
The Notebook app provides a jupyter notebook playground with OST, |project|, and
nglview available. You can fire it up with:
.. code-block:: bash
singularity run --app Notebook promod.img
connect to the notebook, start a new OST kernel and test it with the following
code snippet:
.. code-block:: python
from ost import io
from promod3 import loop
import nglview
# generate backbone with dihedrals of a helix and store it
sequence = "HELLYEAH"
bb_list = loop.BackboneList(sequence)
io.SavePDB(bb_list.ToEntity(), "test.pdb")
# display stored file
view = nglview.show_file("test.pdb")
view
The Compound Library The Compound Library
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