SymmetrySettings Class Reference

Public Member Functions
	__init__ (self)
	AddSymmetricCompound (self, name, symmetric_atoms)

Data Fields
	symmetric_compounds

Detailed Description

Container for symmetric compounds

LDDT considers symmetries and selects the one resulting in the highest
possible score.

A symmetry is defined as a renaming operation on one or more atoms that
leads to a chemically equivalent residue. Example would be OD1 and OD2 in
ASP => renaming OD1 to OD2 and vice versa gives a chemically equivalent
residue.

Use :func:`AddSymmetricCompound` to define a symmetry which can then
directly be accessed through the *symmetric_compounds* member.

Definition at line 68 of file lddt.py.

Constructor & Destructor Documentation

__init__()

__init__

(

self

)

Definition at line 82 of file lddt.py.

Member Function Documentation

AddSymmetricCompound()

AddSymmetricCompound	(		self,
			name,
			symmetric_atoms
	)

Adds symmetry for compound with *name*

:param name: Name of compound with symmetry
:type name: :class:`str`
:param symmetric_atoms: Pairs of atom names that define renaming
                        operation, i.e. after applying all switches
                        defined in the tuples, the resulting residue
                        should be chemically equivalent. Atom names
                        must refer to the PDB component dictionary.
:type symmetric_atoms: :class:`list` of :class:`tuple`

Definition at line 85 of file lddt.py.

Field Documentation

symmetric_compounds

symmetric_compounds

Definition at line 83 of file lddt.py.

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The documentation for this class was generated from the following file:

• build-dev/stage/lib/python3.11/site-packages/ost/mol/alg/lddt.py