Centralizes the main customization points of the library's behavior. More...
#include "Molassembler/Shapes/Shapes.h"
#include "Molassembler/Prng.h"
#include "Utils/Geometry/ElementTypes.h"
#include "Molassembler/AngstromPositions.h"
Go to the source code of this file.
Data Structures | |
struct | Scine::Molassembler::Options |
Contains all global settings for the library. More... | |
struct | Scine::Molassembler::Options::Thermalization |
Model thermal effects on stereopermutation interconversions. More... | |
Namespaces | |
Scine::Molassembler | |
Central library namespace. | |
Enumerations | |
enum | Scine::Molassembler::ChiralStatePreservation { Scine::Molassembler::ChiralStatePreservation::None, Scine::Molassembler::ChiralStatePreservation::EffortlessAndUnique, Scine::Molassembler::ChiralStatePreservation::Unique, Scine::Molassembler::ChiralStatePreservation::RandomFromMultipleBest } |
Specifies the effects of graph modifications on chiral centers. More... | |
enum | Scine::Molassembler::ShapeTransition { Scine::Molassembler::ShapeTransition::PrioritizeInferenceFromGraph, Scine::Molassembler::ShapeTransition::MaximizeChiralStatePreservation } |
Influences the choice of shape in substituent additions and removals that lead to increases or decreases of ligand size. More... | |
Functions | |
Random::Engine & | Scine::Molassembler::randomnessEngine () |
Randomness source for the entire library. More... | |
Centralizes the main customization points of the library's behavior.