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schwede
openstructure
Commits
52cdce93
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52cdce93
authored
6 years ago
by
Gerardo Tauriello
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actions/ost-compare-structures
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actions/ost-compare-structures
modules/doc/actions.rst
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modules/doc/actions.rst
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actions/ost-compare-structures
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52cdce93
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@@ -13,8 +13,10 @@ eg.
--remove oxt hyd \\
--map-nonstandard-residues
If desired one can recreate what CAMEO is calculating. CAMEO calls lddt binary
as follows:
Here we describe how the parameters can be set to mimick a CAMEO evaluation
(as of August 2018).
CAMEO calls the lddt binary as follows:
lddt \\
-p <PARAMETER FILE> \\
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modules/doc/actions.rst
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@@ -109,7 +109,12 @@ Example usage:
$ curl https://www.cameo3d.org/static/data/modeling/2018.03.03/5X7J_B/bu_target_01.pdb > reference.pdb
$ curl https://www.cameo3d.org/static/data/modeling/2018.03.03/5X7J_B/servers/server11/oligo_model-1/superposed_oligo_model-1.pdb > model.pdb
$ $OST_ROOT/bin/ost compare-structures --model model.pdb --reference reference.pdb --output output.json --qs-score --residue-number-alignment --lddt --structural-checks --consistency-checks --inclusion-radius 15.0 --bond-tolerance 15.0 --angle-tolerance 15.0 --molck --remove oxt hyd unk --clean-element-column --map-nonstandard-residues
$ $OST_ROOT/bin/ost compare-structures \
--model model.pdb --reference reference.pdb --output output.json \
--qs-score --residue-number-alignment --lddt --structural-checks \
--consistency-checks --inclusion-radius 15.0 --bond-tolerance 15.0 \
--angle-tolerance 15.0 --molck --remove oxt hyd unk \
--clean-element-column --map-nonstandard-residues
################################################################################
Reading input files (fault_tolerant=False)
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@@ -345,7 +350,7 @@ In the example above the output file looks as follows:
}
}
If
only
all the structures are clean one can omit all the checking steps and
If all the structures are clean one can omit all the checking steps and
calculate eg. QS-score directly:
.. code:: console
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