10 #ifndef _RD_BOUNDS_MATRIX_BUILDER_H_ 11 #define _RD_BOUNDS_MATRIX_BUILDER_H_ 17 namespace DGeomHelpers {
26 double defaultMax=1000.0);
28 double defaultMax=1000.0);
52 bool set15bounds=
true,
bool scaleVDW=
false);
boost::shared_ptr< BoundsMatrix > BoundsMatPtr
ROMol is a molecule class that is intended to have a fixed topology.
void initBoundsMat(DistGeom::BoundsMatrix *mmat, double defaultMin=0.0, double defaultMax=1000.0)
Set default upper and lower distance bounds in a distance matrix.
void 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.
Includes a bunch of functionality for handling Atom and Bond queries.
Class to store the distance bound.