11 #include "../RDKitBase.h" 15 namespace StructureCheck {
23 std::vector<Neighbourhood> &neighbour_array);
25 std::vector<RDGeom::Point3D> &atomPoint,
bool twod=
false);
28 const ROMol &mol,
unsigned int idx,
29 const std::vector<Neighbourhood> &bneighbour_array);
std::string LogNeighbourhood(const ROMol &mol, unsigned int idx, const std::vector< Neighbourhood > &bneighbour_array)
Contains the public API of the StructChecker.
void SetupNeighbourhood(const ROMol &mol, std::vector< Neighbourhood > &neighbour_array)
ROMol is a molecule class that is intended to have a fixed topology.
std::vector< unsigned > Bonds
std::vector< unsigned > Atoms
bool getMolAtomPoints(const ROMol &mol, std::vector< RDGeom::Point3D > &atomPoint, bool twod=false)