RDKit
Open-source cheminformatics and machine learning.
MolData3Ddescriptors.h
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33 #ifndef MOLDATA3DDESCRIPTORS_2017
34 #define MOLDATA3DDESCRIPTORS_2017
35 
36 #include <GraphMol/RDKitBase.h>
37 #include "Data3Ddescriptors.h"
38 
40  private:
41  Data3Ddescriptors data3D;
42 
43  public:
45  std::vector<double> GetCharges(const RDKit::ROMol& mol);
46  std::vector<double> GetRelativeMW(const RDKit::ROMol& mol);
47  std::vector<double> GetRelativePol(const RDKit::ROMol& mol);
48  std::vector<double> GetRelativeRcov(const RDKit::ROMol& mol);
49  std::vector<double> GetRelativeENeg(const RDKit::ROMol& mol);
50  std::vector<double> GetRelativeIonPol(const RDKit::ROMol& mol);
51  std::vector<double> GetRelativeVdW(const RDKit::ROMol& mol);
52  std::vector<double> GetUn(int numAtoms);
53  int GetPrincipalQuantumNumber(int AtomicNum);
54  std::vector<double> GetIState(const RDKit::ROMol& mol);
55  std::vector<double> GetIStateDrag(const RDKit::ROMol& mol);
56  std::vector<double> GetEState(const RDKit::ROMol& mol);
57  std::vector<double> GetEState2(const RDKit::ROMol& mol);
58 };
59 #endif
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.
Definition: ROMol.h:103
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)