Molassembler  3.0.0
Molecule graph and conformer library
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Options.h File Reference

Centralizes the main customization points of the library's behavior. More...

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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...
 

Detailed Description

Centralizes the main customization points of the library's behavior.