Molassembler  3.0.0
Molecule graph and conformer library
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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.

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