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

Go to the source code of this file.


namespace  RDKit

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

namespace  RDKit::DGeomHelpers


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.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines