SpatialModel.h File Reference

Convert a Molecule to atom-pair distance bounds and chiral constraints. More...

#include "Molassembler/DistanceGeometry/DistanceBoundsMatrix.h"
#include "Molassembler/Molecule.h"
#include "Molassembler/Graph.h"
#include "Molassembler/StereopermutatorList.h"
#include "Molassembler/AtomStereopermutator.h"
#include "Molassembler/Stereopermutators/FeasiblePermutations.h"
#include <unordered_map>

Include dependency graph for SpatialModel.h:

This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Data Structures
class	Scine::Molassembler::DistanceGeometry::SpatialModel
	Class performing spatial modeling of molecules. More...
struct	Scine::Molassembler::DistanceGeometry::SpatialModel::BoundsMatrixHelper

Namespaces
	Scine::Molassembler
	Central library namespace.
	Scine::Molassembler::DistanceGeometry
	Distance geometry-related classes and functions.

Detailed Description

Convert a Molecule to atom-pair distance bounds and chiral constraints.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details.

The molecular graph with all its conformational specifications via stereopermutator assignments must be transformed into a spatial model that describes its internal degrees of freedom in a manner translatable to pairwise distance bounds for the distance geometry algorithm. This file contains the class declaration for that spatial model.