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schwede
openstructure
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6f4661f9
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6f4661f9
authored
7 years ago
by
Rafal Gumienny
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docs: Update lDDTSettings documentation
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modules/mol/alg/doc/molalg.rst
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@@ -467,42 +467,18 @@ Local Distance Test scores (lDDT, DRMSD)
:type cutoffs_length: int
.. class:: lDDTSettings(bond_tolerance=12, \
angle_tolerance=12, \
radius=15, \
.. class:: lDDTSettings(radius=15, \
sequence_separation=0, \
sel="", \
parameter_file_path="", \
structural_checks=True, \
consistency_checks=True, \
cutoffs=(0.5, 1.0, 2.0, 4.0), \
label="locallddt")
Object containing the settings used for lDDT calculations.
:param bond_tolerance: Sets :attr:`bond_tolerance`.
:param angle_tolerance: Sets :attr:`angle_tolerance`.
:param radius: Sets :attr:`radius`.
:param sequence_separation: Sets :attr:`sequence_separation`.
:param sel: Sets :attr:`sel`.
:param parameter_file_path: Sets :attr:`parameter_file_path`.
:param structural_checks: Sets :attr:`structural_checks`.
:param consistency_checks: Sets :attr:`consistency_checks`.
:param cutoffs: Sets :attr:`cutoffs`.
:param label: Sets :attr:`label`.
.. attribute:: bond_tolerance
Tolerance in stddevs for bonds.
:type: :class:`float`
.. attribute:: angle_tolerance
Tolerance in stddevs for angles.
:type: :class:`float`
.. attribute:: radius
Distance inclusion radius.
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@@ -515,32 +491,6 @@ Local Distance Test scores (lDDT, DRMSD)
:type: :class:`int`
.. attribute:: sel
Selection performed on reference(s).
:type: :class:`str`
.. attribute:: parameter_file_path
Path to the stereochemical parameter file. If set to "", it the default file
shipped with OpenStructure is used (see
:class:`~ost.io.StereoChemicalParamsReader`).
:type: :class:`str`
.. attribute:: structural_checks
Are structural checks and filter input data on?
:type: :class:`bool`
.. attribute:: consistency_checks
Are consistency checks on?
:type: :class:`bool`
.. attribute:: cutoffs
List of thresholds used to determine distance conservation.
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@@ -553,13 +503,6 @@ Local Distance Test scores (lDDT, DRMSD)
:type: :class:`str`
.. method:: SetStereoChemicalParamsPath(path)
Set the path to the stereochemical parameter file.
:param path: Path to stereochemical parameter file
:type path: str
.. method:: PrintParameters()
Print settings.
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@@ -1840,4 +1783,4 @@ API
:param ent: Structure to check
:type ent: :class:`~ost.mol.EntityHandle`
:param lib: Compound library
:type lib: :class:`~ost.conop.CompoundLib`
\ No newline at end of file
:type lib: :class:`~ost.conop.CompoundLib`
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