47 namespace Descriptors {
62 void USR(
const ROMol &mol, std::vector<double> &descriptor,
int confId = -1);
78 void USRCAT(
const ROMol &mol, std::vector<double> &descriptor,
79 std::vector<std::vector<unsigned int> > &atomIds,
int confId = -1);
89 std::vector<std::vector<double> > &dist,
90 std::vector<RDGeom::Point3D> &points);
101 const std::vector<RDGeom::Point3D> &points,
102 std::vector<std::vector<double> > &dist);
112 std::vector<double> &descriptor);
124 const std::vector<double> &d2,
125 const std::vector<double> &weights);
void USRCAT(const ROMol &mol, std::vector< double > &descriptor, std::vector< std::vector< unsigned int > > &atomIds, int confId=-1)
void calcUSRDistributions(const RDGeom::Point3DConstPtrVect &coords, std::vector< std::vector< double > > &dist, std::vector< RDGeom::Point3D > &points)
void calcUSRFromDistributions(const std::vector< std::vector< double > > &dist, std::vector< double > &descriptor)
std::vector< const RDGeom::Point3D * > Point3DConstPtrVect
void calcUSRDistributionsFromPoints(const RDGeom::Point3DConstPtrVect &coords, const std::vector< RDGeom::Point3D > &points, std::vector< std::vector< double > > &dist)
double calcUSRScore(const std::vector< double > &d1, const std::vector< double > &d2, const std::vector< double > &weights)
void USR(const ROMol &mol, std::vector< double > &descriptor, int confId=-1)