StructureGenerationMode.hpp File Reference

Definition of constants in namespace CDPL::ConfGen::StructureGenerationMode. More...

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Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::ConfGen
	Contains classes and functions related to conformer ensemble generation.
	CDPL::ConfGen::StructureGenerationMode
	Provides constants used to specify the 3D structure generation method that shall be employed.

Variables
constexpr unsigned int	CDPL::ConfGen::StructureGenerationMode::AUTO = 0
	Specifies to select the structure generation strategy heuristically based on characteristics of the input molecule. More...
constexpr unsigned int	CDPL::ConfGen::StructureGenerationMode::FRAGMENT = 1
	Specifies to perform structure generation by assembly of pre-built fragment conformers. More...
constexpr unsigned int	CDPL::ConfGen::StructureGenerationMode::DISTANCE_GEOMETRY = 2
	Specifies to perform structure generation by a combination of distance geometry-based raw coordinates generation and subsequent force field refinement. More...

Detailed Description

Definition of constants in namespace CDPL::ConfGen::StructureGenerationMode.