MolDescriptors.h File Reference

#include <RDGeneral/export.h>
#include <GraphMol/Descriptors/Crippen.h>
#include <GraphMol/Descriptors/MolSurf.h>
#include <GraphMol/Descriptors/Lipinski.h>
#include <GraphMol/Descriptors/ConnectivityDescriptors.h>
#include <GraphMol/Descriptors/MQN.h>
#include <GraphMol/Descriptors/AUTOCORR2D.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::Descriptors

Functions
RDKIT_DESCRIPTORS_EXPORT double	RDKit::Descriptors::calcAMW (const ROMol &mol, bool onlyHeavy=false)
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumHeavyAtoms (const ROMol &mol)
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumAtoms (const ROMol &mol)
RDKIT_DESCRIPTORS_EXPORT double	RDKit::Descriptors::calcExactMW (const ROMol &mol, bool onlyHeavy=false)
RDKIT_DESCRIPTORS_EXPORT std::string	RDKit::Descriptors::calcMolFormula (const ROMol &mol, bool separateIsotopes=false, bool abbreviateHIsotopes=true)

Variables
RDKIT_DESCRIPTORS_EXPORT const std::string	RDKit::Descriptors::amwVersion
RDKIT_DESCRIPTORS_EXPORT const std::string	RDKit::Descriptors::NumHeavyAtomsVersion
RDKIT_DESCRIPTORS_EXPORT const std::string	RDKit::Descriptors::NumAtomsVersion
RDKIT_DESCRIPTORS_EXPORT const std::string	RDKit::Descriptors::exactmwVersion