RDKit
Open-source cheminformatics and machine learning.
MolData3Ddescriptors Class Reference

#include <MolData3Ddescriptors.h>

Public Member Functions

 MolData3Ddescriptors ()
 
std::vector< double > GetCharges (const RDKit::ROMol &mol)
 
std::vector< double > GetRelativeMW (const RDKit::ROMol &mol)
 
std::vector< double > GetRelativePol (const RDKit::ROMol &mol)
 
std::vector< double > GetRelativeRcov (const RDKit::ROMol &mol)
 
std::vector< double > GetRelativeENeg (const RDKit::ROMol &mol)
 
std::vector< double > GetRelativeIonPol (const RDKit::ROMol &mol)
 
std::vector< double > GetRelativeVdW (const RDKit::ROMol &mol)
 
std::vector< double > GetUn (int numAtoms)
 
int GetPrincipalQuantumNumber (int AtomicNum)
 
std::vector< double > GetIState (const RDKit::ROMol &mol)
 
std::vector< double > GetIStateDrag (const RDKit::ROMol &mol)
 
std::vector< double > GetEState (const RDKit::ROMol &mol)
 
std::vector< double > GetEState2 (const RDKit::ROMol &mol)
 

Detailed Description

Definition at line 39 of file MolData3Ddescriptors.h.

Constructor & Destructor Documentation

MolData3Ddescriptors::MolData3Ddescriptors ( )

Member Function Documentation

std::vector<double> MolData3Ddescriptors::GetCharges ( const RDKit::ROMol mol)
std::vector<double> MolData3Ddescriptors::GetEState ( const RDKit::ROMol mol)
std::vector<double> MolData3Ddescriptors::GetEState2 ( const RDKit::ROMol mol)
std::vector<double> MolData3Ddescriptors::GetIState ( const RDKit::ROMol mol)
std::vector<double> MolData3Ddescriptors::GetIStateDrag ( const RDKit::ROMol mol)
int MolData3Ddescriptors::GetPrincipalQuantumNumber ( int  AtomicNum)
std::vector<double> MolData3Ddescriptors::GetRelativeENeg ( const RDKit::ROMol mol)
std::vector<double> MolData3Ddescriptors::GetRelativeIonPol ( const RDKit::ROMol mol)
std::vector<double> MolData3Ddescriptors::GetRelativeMW ( const RDKit::ROMol mol)
std::vector<double> MolData3Ddescriptors::GetRelativePol ( const RDKit::ROMol mol)
std::vector<double> MolData3Ddescriptors::GetRelativeRcov ( const RDKit::ROMol mol)
std::vector<double> MolData3Ddescriptors::GetRelativeVdW ( const RDKit::ROMol mol)
std::vector<double> MolData3Ddescriptors::GetUn ( int  numAtoms)

The documentation for this class was generated from the following file: