RDKit
Open-source cheminformatics and machine learning.
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Namespaces | Functions | Variables
ConnectivityDescriptors.h File Reference

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

#include <RDGeneral/export.h>
#include <string>
#include <vector>
#include <boost/smart_ptr.hpp>

Go to the source code of this file.

Namespaces

namespace  RDKit
 Std stuff.
 
namespace  RDKit::Descriptors
 
namespace  RDKit::Descriptors::detail
 

Functions

RDKIT_DESCRIPTORS_EXPORT 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)
 
RDKIT_DESCRIPTORS_EXPORT 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)
 
RDKIT_DESCRIPTORS_EXPORT 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)
 
RDKIT_DESCRIPTORS_EXPORT 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)
 
RDKIT_DESCRIPTORS_EXPORT 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)
 
RDKIT_DESCRIPTORS_EXPORT 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)
 
RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi0n (const ROMol &mol, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi1n (const ROMol &mol, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi2n (const ROMol &mol, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi3n (const ROMol &mol, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChi4n (const ROMol &mol, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcChiNn (const ROMol &mol, unsigned int n, bool force=false)
 
RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcHallKierAlpha (const ROMol &mol, std::vector< double > *atomContribs=nullptr)
 
RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcKappa1 (const ROMol &mol)
 
RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcKappa2 (const ROMol &mol)
 
RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcKappa3 (const ROMol &mol)
 
RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcPhi (const ROMol &mol)
 
RDKIT_DESCRIPTORS_EXPORT 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"
 
const std::string RDKit::Descriptors::PhiVersion = "1.0.0"
 

Detailed Description

Use MolDescriptors.h in client code.

Definition in file ConnectivityDescriptors.h.