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/math/matrix3x3.h>
#include <sstream>

Include dependency graph for mol.cpp:


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
OBPhModel phmodel
OBAromaticTyper aromtyper
OBAtomTyper atomtyper
OBBondTyper bondtyper

Detailed Description

Handle molecules. Implementation of OBMol.

Define Documentation

#define OBAtomIncrement   100

#define OBBondIncrement   100

#define OBAtomIncrement   100

#define OBBondIncrement   100