Molassembler  3.0.0
Molecule graph and conformer library
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Data Structures | Public Types | Static Public Member Functions | Data Fields
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.

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