CDPL::ConfGen::ConformerSamplingMode Namespace Reference

Provides constants used to specify the employed conformer sampling method. More...

Variables
constexpr unsigned int	AUTO = 0
	Selects the sampling strategy heuristically based on the input molecule (rotatable bond count, ring topology, etc.). More...
constexpr unsigned int	SYSTEMATIC = 1
	Selects the systematic sampling strategy (fragment-based 2D-to-3D structure generation followed by exhaustive torsion driving). More...
constexpr unsigned int	STOCHASTIC = 2
	Selects the stochastic sampling strategy (random sampling of rotatable bond torsion-angle distributions). More...

Detailed Description

Provides constants used to specify the employed conformer sampling method.

Variable Documentation

AUTO

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

constexpr

Selects the sampling strategy heuristically based on the input molecule (rotatable bond count, ring topology, etc.).

SYSTEMATIC

constexpr unsigned int CDPL::ConfGen::ConformerSamplingMode::SYSTEMATIC = 1

constexpr

Selects the systematic sampling strategy (fragment-based 2D-to-3D structure generation followed by exhaustive torsion driving).

STOCHASTIC

constexpr unsigned int CDPL::ConfGen::ConformerSamplingMode::STOCHASTIC = 2

constexpr

Selects the stochastic sampling strategy (random sampling of rotatable bond torsion-angle distributions).