12 #include "../RDKitBase.h" 16 namespace StructureCheck {
24 std::vector<Neighbourhood> &neighbour_array);
26 std::vector<RDGeom::Point3D> &atomPoint,
bool twod=
false);
29 const ROMol &mol,
unsigned int idx,
30 const std::vector<Neighbourhood> &bneighbour_array);
RDKIT_STRUCTCHECKER_EXPORT std::string LogNeighbourhood(const ROMol &mol, unsigned int idx, const std::vector< Neighbourhood > &bneighbour_array)
Contains the public API of the StructChecker.
std::vector< unsigned > Bonds
std::vector< unsigned > Atoms
RDKIT_STRUCTCHECKER_EXPORT void SetupNeighbourhood(const ROMol &mol, std::vector< Neighbourhood > &neighbour_array)
RDKIT_STRUCTCHECKER_EXPORT bool getMolAtomPoints(const ROMol &mol, std::vector< RDGeom::Point3D > &atomPoint, bool twod=false)
#define RDKIT_STRUCTCHECKER_EXPORT