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OpenStructure
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Public Member Functions | |
| def | __init__ (self) |
| def | AddSymmetricCompound (self, name, symmetric_atoms) |
Data Fields | |
| symmetric_compounds | |
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.
| def 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`
1.9.1