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>

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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, Laboratory of Physical Chemistry, 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.