BoundsMatrixBuilder.h File Reference

#include <DistGeom/BoundsMatrix.h>

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Namespaces
	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
	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. More...
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. More...
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)