RDKit
Open-source cheminformatics and machine learning.
BoundsMatrixBuilder.h File Reference

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Namespaces

namespace  RDKit
 

Includes a bunch of functionality for handling Atom and Bond queries.


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.
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