mol.cpp File Reference

Handle molecules. Implementation of OBMol. More...

#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/rotamer.h>
#include <openbabel/phmodel.h>
#include <openbabel/bondtyper.h>
#include <openbabel/builder.h>
#include <openbabel/math/matrix3x3.h>
#include <sstream>
#include <set>

Namespaces
namespace	OpenBabel
Defines
#define	OBAtomIncrement   100
#define	OBBondIncrement   100
#define	OBAtomIncrement   100
#define	OBBondIncrement   100
Functions
bool	SortVVInt (const vector< int > &a, const vector< int > &b)
bool	SortAtomZ (const pair< OBAtom *, double > &a, const pair< OBAtom *, double > &b)
static bool	OBComparePairSecond (const pair< OBAtom *, unsigned int > &a, const pair< OBAtom *, unsigned int > &b)
static bool	OBComparePairFirst (const pair< OBAtom *, unsigned int > &a, const pair< OBAtom *, unsigned int > &b)
static void	ClassCount (vector< pair< OBAtom *, unsigned int > > &vp, unsigned int &count)
static void	CreateNewClassVector (vector< pair< OBAtom *, unsigned int > > &vp1, vector< pair< OBAtom *, unsigned int > > &vp2)
static int	ValenceSum (OBAtom *atom)
static bool	KekulePropagate (OBAtom *atom, vector< int > &visit, vector< int > &ival, int depth)
int	GetCurrentValence (OBAtom *atom)
bool	ExpandKekule (OBMol &mol, vector< OBAtom * > &va, vector< OBAtom * >::iterator i, vector< int > &maxv, bool secondpass)
void	CorrectBadResonanceForm (OBMol &mol)
bool	WriteTitles (ostream &ofs, OBMol &mol)
Variables
bool	SwabInt = (STPTR[0]!=0)

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Detailed Description

Handle molecules. Implementation of OBMol.

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Define Documentation

#define OBAtomIncrement   100

Referenced by OBMol::AddAtom(), and OBMol::NewAtom().

#define OBBondIncrement   100

Referenced by OBMol::AddBond(), and OBMol::NewBond().

#define OBAtomIncrement   100

#define OBBondIncrement   100