AtomStereopermutator.h File Reference

Handle arrangements of substituents at corners of an atom-centered shape. More...

#include "Molassembler/RankingInformation.h"
#include "Molassembler/Shapes/Data.h"
#include "Molassembler/Temple/StrongIndexPermutation.h"
#include <array>
#include <memory>

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Data Structures
class	Scine::Molassembler::AtomStereopermutator
	Handles the steric permutation of substituents of a non-terminal central atom. More...

Namespaces
	Scine::Molassembler
	Central library namespace.
	Scine::Molassembler::Stereopermutators
	Stereopermutator implementation details.
	Scine::Molassembler::Random
	Randomness source for the library.
	Scine::Molassembler::DistanceGeometry
	Distance geometry-related classes and functions.

Detailed Description

Handle arrangements of substituents at corners of an atom-centered shape.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. Coordinative stereopermutator class header file. Permits the storage of particular arrangements of bonded atoms around a central atom and their manipulation.

Handles the stereopermutation issue, allowing users to cycle through non-mutually-superimposable arrangements of substituents, here called 'assignments'.