Molassembler  3.0.0
Molecule graph and conformer library
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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.