Manipulation.h File Reference

Manipulations of stereopermutations with shapes. More...

#include "Molassembler/Stereopermutation/Stereopermutation.h"
#include <unordered_set>

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Data Structures
struct	Scine::Molassembler::Stereopermutations::Uniques

Namespaces
	Scine::Molassembler
	Central library namespace.
	Scine::Molassembler::Stereopermutations
	Data classes for permutational spatial arrangement modeling.

Typedefs
using	Scine::Molassembler::Stereopermutations::UnorderedStereopermutations = std::unordered_set< Stereopermutation, boost::hash< Stereopermutation >>

Functions
std::vector< Stereopermutation >	Scine::Molassembler::Stereopermutations::generateAllRotations (Stereopermutation s, Shapes::Shape shape)
	Generate all superimposable rotations of a stereopermutation. More...
bool	Scine::Molassembler::Stereopermutations::rotationallySuperimposable (Stereopermutation a, const Stereopermutation &b, Shapes::Shape shape)
	whether this Stereopermutation is rotationally superimposable with another. More...
boost::optional< bool >	Scine::Molassembler::Stereopermutations::enantiomer (const Stereopermutation &a, const Stereopermutation &b, Shapes::Shape shape)
	Checks whether a stereopermutation is a mirror image of another within a particular shape. More...
bool	Scine::Molassembler::Stereopermutations::hasTransArrangedLinks (const Stereopermutation &s, Shapes::Shape shape)
	Whether a stereopermutation has trans arranged linked substituents. More...
Uniques	Scine::Molassembler::Stereopermutations::uniques (const Stereopermutation &base, Shapes::Shape shape, bool removeTransSpanningGroups=false)
	Generate the set of rotationally unique stereopermutations for a given stereopermutation. More...

Detailed Description

Manipulations of stereopermutations with shapes.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. See LICENSE.txt for details.