48 namespace Descriptors {
80 std::vector<std::vector<unsigned int>> &atomIds,
int confId = -1);
90 std::vector<std::vector<double>> &dist,
91 std::vector<RDGeom::Point3D> &points);
102 const std::vector<RDGeom::Point3D> &points,
103 std::vector<std::vector<double>> &dist);
113 std::vector<double> &descriptor);
125 const std::vector<double> &d2,
126 const std::vector<double> &weights);
RDKIT_DESCRIPTORS_EXPORT void calcUSRFromDistributions(const std::vector< std::vector< double >> &dist, std::vector< double > &descriptor)
RDKIT_DESCRIPTORS_EXPORT double calcUSRScore(const std::vector< double > &d1, const std::vector< double > &d2, const std::vector< double > &weights)
std::vector< const RDGeom::Point3D * > Point3DConstPtrVect
RDKIT_DESCRIPTORS_EXPORT void USRCAT(const ROMol &mol, std::vector< double > &descriptor, std::vector< std::vector< unsigned int >> &atomIds, int confId=-1)
#define RDKIT_DESCRIPTORS_EXPORT
RDKIT_DESCRIPTORS_EXPORT void calcUSRDistributionsFromPoints(const RDGeom::Point3DConstPtrVect &coords, const std::vector< RDGeom::Point3D > &points, std::vector< std::vector< double >> &dist)
RDKIT_DESCRIPTORS_EXPORT void USR(const ROMol &mol, std::vector< double > &descriptor, int confId=-1)
RDKIT_DESCRIPTORS_EXPORT void calcUSRDistributions(const RDGeom::Point3DConstPtrVect &coords, std::vector< std::vector< double >> &dist, std::vector< RDGeom::Point3D > &points)