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schwede
openstructure
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2a4ffecb
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2a4ffecb
authored
2 years ago
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Studer Gabriel
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move doc of old stereo checks into own deprecated section
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modules/mol/alg/doc/stereochemistry_deprecated.rst
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Stereochemistry (deprecated)
================================================================================
.. function:: CheckStructure(ent, \
bond_table, \
angle_table, \
nonbonded_table, \
bond_tolerance, \
angle_tolerance)
Perform structural checks and filters the structure.
:param ent: Structure to check
:type ent: :class:`~ost.mol.EntityView`
:param bond_table: List of bond stereo chemical parameters obtained from
:class:`~ost.io.StereoChemicalParamsReader` or :func:`FillStereoChemicalParams`
:type bond_table: :class:`~ost.mol.alg.StereoChemicalParams`
:param angle_table: List of angle stereo chemical parameters obtained from
:class:`~ost.io.StereoChemicalParamsReader` or :func:`FillStereoChemicalParams`
:type angle_table: :class:`~ost.mol.alg.StereoChemicalParams`
:param nonbonded_table: Information about the clashing distances obtained from
:class:`~ost.io.StereoChemicalParamsReader` or :func:`FillClashingDistances`
:type nonbonded_table: :class:`~ost.mol.alg.ClashingDistances`
:param bond_tolerance: Tolerance in stddev for bonds
:type bond_tolerance: :class:`float`
:param angle_tolerance: Tolerance in stddev for angles
:type angle_tolerance: :class:`float`
.. 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`
\ No newline at end of file
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