Open Babel: mol.cpp File Reference

Namespaces | Defines | Functions | Variables

# 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 <openbabel/stereo/tetrahedral.h>`
`#include <openbabel/stereo/cistrans.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)

## Detailed Description

Handle molecules. Implementation of OBMol.

## 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

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