11#ifndef RD_BOUNDS_MATRIX_BUILDER_H
12#define RD_BOUNDS_MATRIX_BUILDER_H
18namespace DGeomHelpers {
58 bool scaleVDW =
false,
bool useMacrocycle14config =
false,
59 bool forceTransAmides =
true);
65 std::vector<std::pair<int, int>> &bonds,
66 std::vector<std::vector<int>> &angles,
bool set15bounds =
true,
67 bool scaleVDW =
false,
bool useMacrocycle14config =
false,
68 bool forceTransAmides =
true);
72 const ROMol &mol, std::vector<std::pair<int, int>> &bonds,
73 std::vector<std::vector<int>> &angles);
Class to store the distance bound.
#define RDKIT_DISTGEOMHELPERS_EXPORT
boost::shared_ptr< BoundsMatrix > BoundsMatPtr
RDKIT_DISTGEOMHELPERS_EXPORT void collectBondsAndAngles(const ROMol &mol, std::vector< std::pair< int, int > > &bonds, std::vector< std::vector< int > > &angles)
generate the vectors of bonds and angles used by (ET)KDG
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.
RDKIT_DISTGEOMHELPERS_EXPORT void setTopolBounds(const ROMol &mol, DistGeom::BoundsMatPtr mmat, bool set15bounds=true, bool scaleVDW=false, bool useMacrocycle14config=false, bool forceTransAmides=true)
bool rdvalue_is(const RDValue_cast_t)