atom.h File Reference

#include <openbabel/babelconfig.h>
#include <vector>
#include <string>
#include <openbabel/base.h>
#include <openbabel/residue.h>
#include <openbabel/math/vector3.h>

Go to the source code of this file.

Classes
class	OBAtom

Namespaces
	OpenBabel

Macros
#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_DONOR_ATOM   (1<<7)
#define	OB_ACCEPTOR_ATOM   (1<<8)
#define	SET_OR_UNSET_FLAG(X)
#define	OBATOM_TYPE_LEN   6

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

Detailed Description

Handle atoms.

Macro Definition Documentation

OB_4RING_ATOM

#define OB_4RING_ATOM   (1<<1)

Atom is in a 4-membered ring.

OB_3RING_ATOM

#define OB_3RING_ATOM   (1<<2)

Atom is in a 3-membered ring.

OB_AROMATIC_ATOM

#define OB_AROMATIC_ATOM   (1<<3)

Atom is aromatic.

Referenced by OBAtom::IsAromatic(), and OBAtom::SetAromatic().

OB_RING_ATOM

#define OB_RING_ATOM   (1<<4)

Atom is in a ring.

Referenced by OBAtom::IsInRing(), OBAtom::IsInRingSize(), and OBAtom::SetInRing().

OB_DONOR_ATOM

#define OB_DONOR_ATOM   (1<<7)

Atom is an electron donor.

OB_ACCEPTOR_ATOM

#define OB_ACCEPTOR_ATOM   (1<<8)

Atom is an electron acceptor.

SET_OR_UNSET_FLAG

#define SET_OR_UNSET_FLAG

(

X

)

Value:

if (value) SetFlag(X); \
  else     UnsetFlag(X);

Referenced by OBAtom::SetAromatic(), and OBAtom::SetInRing().

OBATOM_TYPE_LEN

#define OBATOM_TYPE_LEN   6

Referenced by OBTypeTable::Translate().