Scine::Molassembler::DistanceGeometry::MoleculeDGInformation Struct Reference

Intermediate conformational data about a Molecule given by a spatial model. More...

#include <ConformerGeneration.h>

Data Structures
struct	RotatableGroup

Public Types
using	GroupMapType = std::unordered_map< BondIndex, RotatableGroup, boost::hash< BondIndex >>

Static Public Member Functions
static GroupMapType	make (const std::vector< DihedralConstraint > &constraints, const Molecule &molecule)
	Records freely rotatable groups with dihedral constraints.

Data Fields
SpatialModel::BoundsMatrix	bounds
std::vector< ChiralConstraint >	chiralConstraints
std::vector< DihedralConstraint >	dihedralConstraints
GroupMapType	rotatableGroups

Detailed Description

Intermediate conformational data about a Molecule given by a spatial model.

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The documentation for this struct was generated from the following file:

• Molassembler/DistanceGeometry/ConformerGeneration.h