11 #ifndef _RD_BOUNDS_MATRIX_BUILDER_H_ 12 #define _RD_BOUNDS_MATRIX_BUILDER_H_ 18 namespace DGeomHelpers {
27 double defaultMax = 1000.0);
29 double defaultMax = 1000.0);
57 bool set15bounds =
true,
bool scaleVDW =
false);
61 std::vector<std::pair<int, int> > &bonds,
62 std::vector<std::vector<int> > &angles,
63 bool set15bounds =
true,
bool scaleVDW =
false);
RDKIT_DISTGEOMHELPERS_EXPORT void initBoundsMat(DistGeom::BoundsMatrix *mmat, double defaultMin=0.0, double defaultMax=1000.0)
Set default upper and lower distance bounds in a distance matrix.
boost::shared_ptr< BoundsMatrix > BoundsMatPtr
RDKIT_DISTGEOMHELPERS_EXPORT 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.
#define RDKIT_DISTGEOMHELPERS_EXPORT
Class to store the distance bound.