BoundsMatrixBuilder.h File Reference

#include <DistGeom/BoundsMatrix.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
namespace	RDKit::DGeomHelpers
Functions
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.
void	RDKit::DGeomHelpers::initBoundsMat (DistGeom::BoundsMatPtr mmat, double defaultMin=0.0, double defaultMax=1000.0)
void	RDKit::DGeomHelpers::setTopolBounds (const ROMol &mol, DistGeom::BoundsMatPtr mmat, bool set15bounds=true, bool scaleVDW=false)
	Set upper and lower distance bounds between atoms in a molecule based on topology.