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

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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)