CDPL::ConfGen::StructureGenerationMode Namespace Reference

Provides constants used to specify the 3D structure generation method that shall be employed. More...

Variables
constexpr unsigned int	AUTO = 0
	Specifies to select the structure generation strategy heuristically based on characteristics of the input molecule. More...
constexpr unsigned int	FRAGMENT = 1
	Specifies to perform structure generation by assembly of pre-built fragment conformers. More...
constexpr unsigned int	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

Provides constants used to specify the 3D structure generation method that shall be employed.

Variable Documentation

AUTO

constexpr unsigned int CDPL::ConfGen::StructureGenerationMode::AUTO = 0

constexpr

Specifies to select the structure generation strategy heuristically based on characteristics of the input molecule.

FRAGMENT

constexpr unsigned int CDPL::ConfGen::StructureGenerationMode::FRAGMENT = 1

constexpr

Specifies to perform structure generation by assembly of pre-built fragment conformers.

DISTANCE_GEOMETRY

constexpr unsigned int CDPL::ConfGen::StructureGenerationMode::DISTANCE_GEOMETRY = 2

constexpr

Specifies to perform structure generation by a combination of distance geometry-based raw coordinates generation and subsequent force field refinement.