RDKit
Open-source cheminformatics and machine learning.
Atom.h File Reference

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

#include <iostream>
#include <boost/foreach.hpp>
#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

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

Functions

void RDKit::setAtomRLabel (Atom *atm, int rlabel)
 Set the atom's MDL integer RLabel. More...
 
int RDKit::getAtomRLabel (const Atom *atm)
 
void RDKit::setAtomAlias (Atom *atom, const std::string &alias)
 Set the atom's MDL atom alias. More...
 
std::string RDKit::getAtomAlias (const Atom *atom)
 
void RDKit::setAtomValue (Atom *atom, const std::string &value)
 Set the atom's MDL atom value. More...
 
std::string RDKit::getAtomValue (const Atom *atom)
 
void RDKit::setSupplementalSmilesLabel (Atom *atom, const std::string &label)
 Sets the supplemental label that will follow the atom when writing. More...
 
std::string RDKit::getSupplementalSmilesLabel (const Atom *atom)
 
std::ostream & operator<< (std::ostream &target, const RDKit::Atom &at)
 allows Atom objects to be dumped to streams More...
 

Detailed Description

Defines the Atom class and associated typedefs.

Definition in file Atom.h.

Function Documentation

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

allows Atom objects to be dumped to streams