ZMatrixBuilder.h File Reference

#include <RDGeneral/export.h>
#include <DistGeom/ZMatrix.h>
#include <boost/unordered/unordered_flat_map.hpp>

Go to the source code of this file.

Classes
struct	RDKit::DGeomHelpers::InternalCoordinates

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::DGeomHelpers

Typedefs
using	RDKit::DGeomHelpers::TorsionInfo
using	RDKit::DGeomHelpers::BondAngleInfo = boost::unordered_flat_map<std::size_t, double>
using	RDKit::DGeomHelpers::BondLengthInfo = std::vector<double>

Functions
RDKIT_DISTGEOMHELPERS_EXPORT void	RDKit::DGeomHelpers::setMoleculeDFS (const ROMol &mol, DistGeom::ZMatrix &zmat, const InternalCoordinates &internalCoords)
RDKIT_DISTGEOMHELPERS_EXPORT void	RDKit::DGeomHelpers::setMoleculeDFS (const ROMol &mol, DistGeom::ZMatrix &zmat, const InternalCoordinates &internalCoords, unsigned int firstAtomIdx, unsigned int secondAtomIdx)
RDKIT_DISTGEOMHELPERS_EXPORT void	RDKit::DGeomHelpers::correctChiralCenters (const ROMol &mol, DistGeom::ZMatrix &zmat)