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RDKit
Open-source cheminformatics and machine learning.
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Defines the Atom class and associated typedefs. More...
#include <RDGeneral/export.h>
#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 | |
Std stuff. | |
Macros | |
#define | _RD_ATOM_H |
Functions | |
RDKIT_GRAPHMOL_EXPORT void | RDKit::setAtomRLabel (Atom *atm, int rlabel) |
Set the atom's MDL integer RLabel. More... | |
RDKIT_GRAPHMOL_EXPORT int | RDKit::getAtomRLabel (const Atom *atm) |
RDKIT_GRAPHMOL_EXPORT void | RDKit::setAtomAlias (Atom *atom, const std::string &alias) |
Set the atom's MDL atom alias. More... | |
RDKIT_GRAPHMOL_EXPORT std::string | RDKit::getAtomAlias (const Atom *atom) |
RDKIT_GRAPHMOL_EXPORT void | RDKit::setAtomValue (Atom *atom, const std::string &value) |
Set the atom's MDL atom value. More... | |
RDKIT_GRAPHMOL_EXPORT std::string | RDKit::getAtomValue (const Atom *atom) |
RDKIT_GRAPHMOL_EXPORT void | RDKit::setSupplementalSmilesLabel (Atom *atom, const std::string &label) |
Sets the supplemental label that will follow the atom when writing. More... | |
RDKIT_GRAPHMOL_EXPORT std::string | RDKit::getSupplementalSmilesLabel (const Atom *atom) |
RDKIT_GRAPHMOL_EXPORT std::ostream & | operator<< (std::ostream &target, const RDKit::Atom &at) |
allows Atom objects to be dumped to streams More... | |
RDKIT_GRAPHMOL_EXPORT bool | RDKit::isEarlyAtom (int atomicNum) |
returns whether or not the atom is to the left of C More... | |
Defines the Atom class and associated typedefs.
Definition in file Atom.h.
RDKIT_GRAPHMOL_EXPORT std::ostream& operator<< | ( | std::ostream & | target, |
const RDKit::Atom & | at | ||
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allows Atom objects to be dumped to streams