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schwede
openstructure
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bdf9fa2c
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bdf9fa2c
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6 years ago
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Rafal Gumienny
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docs: SCHWED-3121 Add StereoChemicalProps documentation
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modules/mol/alg/doc/molalg.rst
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@@ -465,6 +465,33 @@ Local Distance Test scores (lDDT, DRMSD)
:type structural_checks: bool
:param cutoffs_length: Length of the cutoffs list used for calculations
:type cutoffs_length: int
.. class:: StereoChemicalProps(bond_table, angle_table, nonbonded_table)
Object containing the stereo-chemical properties read form stereochmical_props.txt
file.
:param bond_table: Sets :attr:`bond_table`
:param angle_table: Sets :attr:`angle_table`
:param nonbonded_table: Sets :attr:`nonbonded_table`
.. attribute:: bond_table
Object containing bond parameters
:type: :class:`~ost.mol.alg.StereoChemicalParams`
.. attribute:: angle_table
Object containing angle parameters
:type: :class:`~ost.mol.alg.StereoChemicalParams`
.. attribute:: nonbonded_table
Object containing clashing distances parameters
:type: :class:`~ost.mol.alg.ClashingDistances`
.. class:: lDDTSettings(radius=15, \
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