Atom.h File Reference

Defines the Atom class and associated typedefs. More...

#include <RDGeneral/export.h>
#include <iostream>
#include <RDGeneral/Invariant.h>
#include <Query/QueryObjects.h>
#include <RDGeneral/types.h>
#include <RDGeneral/RDProps.h>
#include <GraphMol/details.h>

Go to the source code of this file.

Classes
class	RDKit::Atom
	The class for representing atoms. More...

Namespaces
namespace	RDKit
	Std stuff.

Functions
RDKIT_GRAPHMOL_EXPORT std::ostream &	operator<< (std::ostream &target, const RDKit::Atom &at)
	allows Atom objects to be dumped to streams
RDKIT_GRAPHMOL_EXPORT void	RDKit::setAtomRLabel (Atom *atm, int rlabel)
RDKIT_GRAPHMOL_EXPORT int	RDKit::getAtomRLabel (const Atom *atm)
RDKIT_GRAPHMOL_EXPORT void	RDKit::setAtomAlias (Atom *atom, const std::string &alias)
RDKIT_GRAPHMOL_EXPORT std::string	RDKit::getAtomAlias (const Atom *atom)
RDKIT_GRAPHMOL_EXPORT void	RDKit::setAtomValue (Atom *atom, const std::string &value)
RDKIT_GRAPHMOL_EXPORT std::string	RDKit::getAtomValue (const Atom *atom)
RDKIT_GRAPHMOL_EXPORT void	RDKit::setSupplementalSmilesLabel (Atom *atom, const std::string &label)
RDKIT_GRAPHMOL_EXPORT std::string	RDKit::getSupplementalSmilesLabel (const Atom *atom)
RDKIT_GRAPHMOL_EXPORT bool	RDKit::isEarlyAtom (int atomicNum)
	returns true if the atom is to the left of C
RDKIT_GRAPHMOL_EXPORT bool	RDKit::isAromaticAtom (const Atom &atom)
	returns true if the atom is aromatic or has an aromatic bond
RDKIT_GRAPHMOL_EXPORT unsigned int	RDKit::numPiElectrons (const Atom &atom)
	returns the number of pi electrons on the atom

Detailed Description

Defines the Atom class and associated typedefs.

Definition in file Atom.h.

Function Documentation

operator<<()

RDKIT_GRAPHMOL_EXPORT std::ostream & operator<<	(	std::ostream &	target,
		const RDKit::Atom &	at
	)

allows Atom objects to be dumped to streams