Manipulations of stereopermutations with shapes. More...
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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... | |
Manipulations of stereopermutations with shapes.