RDKit: BoundsMatrixBuilder.h File Reference

| RDKit Open-source cheminformatics and machine learning.

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Namespaces | Functions
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