33 #ifndef MOLDATA3DDESCRIPTORS_2017 34 #define MOLDATA3DDESCRIPTORS_2017 52 std::vector<double>
GetUn(
int numAtoms);
std::vector< double > GetRelativeVdW(const RDKit::ROMol &mol)
std::vector< double > GetRelativeENeg(const RDKit::ROMol &mol)
std::vector< double > GetUn(int numAtoms)
std::vector< double > GetRelativePol(const RDKit::ROMol &mol)
pulls in the core RDKit functionality
ROMol is a molecule class that is intended to have a fixed topology.
std::vector< double > GetRelativeRcov(const RDKit::ROMol &mol)
std::vector< double > GetEState2(const RDKit::ROMol &mol)
std::vector< double > GetIStateDrag(const RDKit::ROMol &mol)
std::vector< double > GetRelativeIonPol(const RDKit::ROMol &mol)
std::vector< double > GetRelativeMW(const RDKit::ROMol &mol)
std::vector< double > GetCharges(const RDKit::ROMol &mol)
int GetPrincipalQuantumNumber(int AtomicNum)
std::vector< double > GetIState(const RDKit::ROMol &mol)
std::vector< double > GetEState(const RDKit::ROMol &mol)