16 #ifndef __RD_CONNECTIVITYDESCRIPTORS_H__ 17 #define __RD_CONNECTIVITYDESCRIPTORS_H__ 21 #include <boost/smart_ptr.hpp> 25 namespace Descriptors {
74 double calcChiNv(
const ROMol &mol,
unsigned int n,
bool force=
false);
130 double calcChiNn(
const ROMol &mol,
unsigned int n,
bool force=
false);
172 void hkDeltas(
const ROMol &mol,std::vector<double> &deltas,
bool force);
double calcChi2v(const ROMol &mol, bool force=false)
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)
double calcKappa2(const ROMol &mol)
const std::string chi4vVersion
const std::string chiNvVersion
const std::string chi2nVersion
double calcKappa1(const ROMol &mol)
const std::string chi1nVersion
double calcChi4v(const ROMol &mol, bool force=false)
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)
const std::string kappa1Version
double calcChi3n(const ROMol &mol, bool force=false)
const std::string chiNnVersion
const std::string kappa2Version
ROMol is a molecule class that is intended to have a fixed topology.
double calcHallKierAlpha(const ROMol &mol, std::vector< double > *atomContribs=0)
double calcChi1v(const ROMol &mol, bool force=false)
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)
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 chi3nVersion
const std::string chi1vVersion
const std::string hallKierAlphaVersion
double calcChi0n(const ROMol &mol, bool force=false)
const std::string chi3vVersion
const std::string kappa3Version
Includes a bunch of functionality for handling Atom and Bond queries.
double calcChi4n(const ROMol &mol, bool force=false)
double calcChi0v(const ROMol &mol, bool force=false)
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)
const std::string chi2vVersion
void hkDeltas(const ROMol &mol, std::vector< double > &deltas, bool force)
double calcKappa3(const ROMol &mol)
double calcChiNn(const ROMol &mol, unsigned int n, bool force=false)
const std::string chi0nVersion
const std::string chi4nVersion
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 chi0vVersion
double calcChi2n(const ROMol &mol, bool force=false)
double calcChi1n(const ROMol &mol, bool force=false)