MolDescriptors.h File Reference

#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>

Go to the source code of this file.

Namespaces
	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
	RDKit::Descriptors

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