17#ifndef __RD_CONNECTIVITYDESCRIPTORS_H__
18#define __RD_CONNECTIVITYDESCRIPTORS_H__
22#include <boost/smart_ptr.hpp>
26namespace Descriptors {
#define RDKIT_DESCRIPTORS_EXPORT
RDKIT_DESCRIPTORS_EXPORT void hkDeltas(const ROMol &mol, std::vector< double > &deltas, bool force)
const std::string kappa1Version
RDKIT_DESCRIPTORS_EXPORT double calcChi1n(const ROMol &mol, bool force=false)
RDKIT_DESCRIPTORS_EXPORT double calcKappa1(const ROMol &mol)
RDKIT_DESCRIPTORS_EXPORT double 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 calcChi2v(const ROMol &mol, bool force=false)
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)
const std::string kappa2Version
const std::string chi4vVersion
const std::string chi3nVersion
const std::string chi2nVersion
const std::string kappa3Version
const std::string chi2vVersion
RDKIT_DESCRIPTORS_EXPORT double calcChi3v(const ROMol &mol, bool force=false)
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)
const std::string chi0nVersion
const std::string chi4nVersion
RDKIT_DESCRIPTORS_EXPORT double 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 calcKappa3(const ROMol &mol)
RDKIT_DESCRIPTORS_EXPORT double 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 calcChi4n(const ROMol &mol, bool force=false)
const std::string hallKierAlphaVersion
RDKIT_DESCRIPTORS_EXPORT double calcChi3n(const ROMol &mol, bool force=false)
const std::string chi3vVersion
RDKIT_DESCRIPTORS_EXPORT double calcChi0n(const ROMol &mol, bool force=false)
RDKIT_DESCRIPTORS_EXPORT double calcKappa2(const ROMol &mol)
const std::string PhiVersion
RDKIT_DESCRIPTORS_EXPORT double calcChiNn(const ROMol &mol, unsigned int n, bool force=false)
RDKIT_DESCRIPTORS_EXPORT double 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)
const std::string chiNnVersion
RDKIT_DESCRIPTORS_EXPORT double calcHallKierAlpha(const ROMol &mol, std::vector< double > *atomContribs=nullptr)
const std::string chi1vVersion
const std::string chi1nVersion
const std::string chiNvVersion
RDKIT_DESCRIPTORS_EXPORT double calcPhi(const ROMol &mol)
RDKIT_DESCRIPTORS_EXPORT double calcChi2n(const ROMol &mol, bool force=false)
const std::string chi0vVersion
bool rdvalue_is(const RDValue_cast_t)