Skip to content
Snippets Groups Projects
Commit 2a4ffecb authored by Studer Gabriel's avatar Studer Gabriel
Browse files

move doc of old stereo checks into own deprecated section

parent ca7590fc
No related branches found
No related tags found
No related merge requests found
:orphan:
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
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment