BoundsMatrixBuilder.h File Reference

#include <RDGeneral/export.h>
#include <DistGeom/BoundsMatrix.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::DGeomHelpers

Functions
RDKIT_DISTGEOMHELPERS_EXPORT void	RDKit::DGeomHelpers::initBoundsMat (DistGeom::BoundsMatrix *mmat, double defaultMin=0.0, double defaultMax=1000.0)
	Set default upper and lower distance bounds in a distance matrix.
RDKIT_DISTGEOMHELPERS_EXPORT void	RDKit::DGeomHelpers::initBoundsMat (DistGeom::BoundsMatPtr mmat, double defaultMin=0.0, double defaultMax=1000.0)
RDKIT_DISTGEOMHELPERS_EXPORT void	RDKit::DGeomHelpers::setTopolBounds (const ROMol &mol, DistGeom::BoundsMatPtr mmat, bool set15bounds=true, bool scaleVDW=false, bool useMacrocycle14config=false, bool forceTransAmides=true)
RDKIT_DISTGEOMHELPERS_EXPORT void	RDKit::DGeomHelpers::setTopolBounds (const ROMol &mol, DistGeom::BoundsMatPtr mmat, std::vector< std::pair< int, int > > &bonds, std::vector< std::vector< int > > &angles, bool set15bounds=true, bool scaleVDW=false, bool useMacrocycle14config=false, bool forceTransAmides=true)
RDKIT_DISTGEOMHELPERS_EXPORT void	RDKit::DGeomHelpers::collectBondsAndAngles (const ROMol &mol, std::vector< std::pair< int, int > > &bonds, std::vector< std::vector< int > > &angles)
	generate the vectors of bonds and angles used by (ET)KDG