atom.h File Reference

Handle atoms. More...

#include <openbabel/babelconfig.h>
#include <vector>
#include <string>
#include <openbabel/base.h>
#include <openbabel/residue.h>

Include dependency graph for atom.h:

This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Namespaces

namespace  OpenBabel

Classes

class  OBAtom
 Atom class. More...

Defines

#define OB_4RING_ATOM   (1<<1)
#define OB_3RING_ATOM   (1<<2)
#define OB_AROMATIC_ATOM   (1<<3)
#define OB_RING_ATOM   (1<<4)
#define OB_CSTEREO_ATOM   (1<<5)
#define OB_ACSTEREO_ATOM   (1<<6)
#define OB_DONOR_ATOM   (1<<7)
#define OB_ACCEPTOR_ATOM   (1<<8)
#define OB_CHIRAL_ATOM   (1<<9)
#define OB_POS_CHIRAL_ATOM   (1<<10)
#define OB_NEG_CHIRAL_ATOM   (1<<11)
#define OB_ATOM_HAS_NO_H   (1<<12)

Typedefs

typedef OBAtom OBNodeBase
typedef std::vector< OBBond
* >::iterator 		OBBondIterator
typedef std::vector< OBAtom
* >::iterator 		OBAtomIterator

Detailed Description

Handle atoms.

Define Documentation

#define OB_4RING_ATOM   (1<<1)

Atom is in a 4-membered ring.

#define OB_3RING_ATOM   (1<<2)

Atom is in a 3-membered ring.

#define OB_AROMATIC_ATOM   (1<<3)

Atom is aromatic.

#define OB_RING_ATOM   (1<<4)

Atom is in a ring.

#define OB_CSTEREO_ATOM   (1<<5)

Atom has clockwise SMILES chiral stereochemistry (i.e., "@@").

#define OB_ACSTEREO_ATOM   (1<<6)

Atom has anticlockwise SMILES chiral stereochemistry (i.e., "@").

#define OB_DONOR_ATOM   (1<<7)

Atom is an electron donor.

#define OB_ACCEPTOR_ATOM   (1<<8)

Atom is an electron acceptor.

#define OB_CHIRAL_ATOM   (1<<9)

Atom is chiral.

#define OB_POS_CHIRAL_ATOM   (1<<10)

Atom has + chiral volume.

#define OB_NEG_CHIRAL_ATOM   (1<<11)

Atom has - chiral volume.

#define OB_ATOM_HAS_NO_H   (1<<12)

Atom has no hydrogen attached. Temporary use only during SMILES input.