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RDKit
Open-source cheminformatics and machine learning.
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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" |
Use MolDescriptors.h in client code.
Definition in file ConnectivityDescriptors.h.