RDKit
Open-source cheminformatics and machine learning.
ConnectivityDescriptors.h File Reference

Use MolDescriptors.h in client code. More...

#include <string>
#include <vector>
#include <boost/smart_ptr.hpp>

Go to the source code of this file.

Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 RDKit::Descriptors
 
 RDKit::Descriptors::detail
 

Functions

double RDKit::Descriptors::calcChi0v (const ROMol &mol, bool force=false)
 From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More...
 
double RDKit::Descriptors::calcChi1v (const ROMol &mol, bool force=false)
 From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More...
 
double RDKit::Descriptors::calcChi2v (const ROMol &mol, bool force=false)
 From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More...
 
double RDKit::Descriptors::calcChi3v (const ROMol &mol, bool force=false)
 From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More...
 
double RDKit::Descriptors::calcChi4v (const ROMol &mol, bool force=false)
 From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More...
 
double RDKit::Descriptors::calcChiNv (const ROMol &mol, unsigned int n, bool force=false)
 From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More...
 
double RDKit::Descriptors::calcChi0n (const ROMol &mol, bool force=false)
 
double RDKit::Descriptors::calcChi1n (const ROMol &mol, bool force=false)
 
double RDKit::Descriptors::calcChi2n (const ROMol &mol, bool force=false)
 
double RDKit::Descriptors::calcChi3n (const ROMol &mol, bool force=false)
 
double RDKit::Descriptors::calcChi4n (const ROMol &mol, bool force=false)
 
double RDKit::Descriptors::calcChiNn (const ROMol &mol, unsigned int n, bool force=false)
 
double RDKit::Descriptors::calcHallKierAlpha (const ROMol &mol, std::vector< double > *atomContribs=0)
 
double RDKit::Descriptors::calcKappa1 (const ROMol &mol)
 
double RDKit::Descriptors::calcKappa2 (const ROMol &mol)
 
double RDKit::Descriptors::calcKappa3 (const ROMol &mol)
 
void RDKit::Descriptors::detail::hkDeltas (const ROMol &mol, std::vector< double > &deltas, bool force)
 

Variables

const std::string RDKit::Descriptors::chi0vVersion ="1.2.0"
 
const std::string RDKit::Descriptors::chi1vVersion ="1.2.0"
 
const std::string RDKit::Descriptors::chi2vVersion ="1.2.0"
 
const std::string RDKit::Descriptors::chi3vVersion ="1.2.0"
 
const std::string RDKit::Descriptors::chi4vVersion ="1.2.0"
 
const std::string RDKit::Descriptors::chiNvVersion ="1.2.0"
 
const std::string RDKit::Descriptors::chi0nVersion ="1.2.0"
 
const std::string RDKit::Descriptors::chi1nVersion ="1.2.0"
 
const std::string RDKit::Descriptors::chi2nVersion ="1.2.0"
 
const std::string RDKit::Descriptors::chi3nVersion ="1.2.0"
 
const std::string RDKit::Descriptors::chi4nVersion ="1.2.0"
 
const std::string RDKit::Descriptors::chiNnVersion ="1.2.0"
 
const std::string RDKit::Descriptors::hallKierAlphaVersion ="1.2.0"
 
const std::string RDKit::Descriptors::kappa1Version ="1.1.0"
 
const std::string RDKit::Descriptors::kappa2Version ="1.1.0"
 
const std::string RDKit::Descriptors::kappa3Version ="1.1.0"
 

Detailed Description

Use MolDescriptors.h in client code.

Definition in file ConnectivityDescriptors.h.