Stereochemistry (deprecated)¶
Warning
These functions in ost.mol.alg are deprecated.
Consider using the newer implementation in
stereochemistry
instead.
- CheckStructure(ent, bond_table, angle_table, nonbonded_table, bond_tolerance, angle_tolerance)¶
Perform structural checks and filters the structure.
- Parameters:
ent (
EntityView
) – Structure to checkbond_table (
StereoChemicalParams
) – List of bond stereo chemical parameters obtained fromStereoChemicalParamsReader
orFillStereoChemicalParams()
angle_table (
StereoChemicalParams
) – List of angle stereo chemical parameters obtained fromStereoChemicalParamsReader
orFillStereoChemicalParams()
nonbonded_table (
ClashingDistances
) – Information about the clashing distances obtained fromStereoChemicalParamsReader
orFillClashingDistances()
bond_tolerance (
float
) – Tolerance in stddev for bondsangle_tolerance (
float
) – Tolerance in stddev for angles
- class StereoChemicalProps(bond_table, angle_table, nonbonded_table)¶
Object containing the stereo-chemical properties read form stereochmical_props.txt file.
- Parameters:
bond_table – Sets
bond_table
angle_table – Sets
angle_table
nonbonded_table – Sets
nonbonded_table
- bond_table¶
Object containing bond parameters
- Type:
- angle_table¶
Object containing angle parameters
- Type:
- nonbonded_table¶
Object containing clashing distances parameters
- Type: