RDKIT_DISTGEOMHELPERS_EXPORT void setTopolBounds(const ROMol &mol, DistGeom::BoundsMatPtr mmat, bool set15bounds=true, bool scaleVDW=false, bool useMacrocycle14config=false)
Set upper and lower distance bounds between atoms in a molecule based on.
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 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