ixa_mol.h File Reference

#include "../../../../INCHI_BASE/src/ixa.h"

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Data Structures
struct	INCHIMOL_ATOM
struct	INCHIMOL_BOND
struct	INCHIMOL_STEREO
struct	INCHIMOL_SGROUP
struct	INCHIMOL_POLYMER
struct	INCHIMOL_V3000
struct	INCHIMOL

Macros
#define	INCHIMOL_ATOMS_START_SIZE   128
#define	INCHIMOL_BONDS_START_SIZE   128
#define	INCHIMOL_STEREOS_START_SIZE   64
#define	INCHIMOL_MAX_ATOMS   32767
#define	INCHIMOL_MAX_BONDS   INT_MAX
#define	INCHIMOL_MAX_STEREOS   INT_MAX
#define	INCHIMOL_POLYMERUNITS_START_SIZE   2
#define	INCHIMOL_MAX_POLYMERUNITS   INT_MAX

Typedefs
typedef struct INCHIMOL_SGROUP	INCHIMOL_SGROUP
typedef struct INCHIMOL_POLYMER	INCHIMOL_POLYMER
typedef struct INCHIMOL_V3000	INCHIMOL_V3000

Functions
INCHIMOL *	MOL_Unpack (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE HMol)
IXA_ATOMID	MOL_GetBondOtherAtom (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond, IXA_ATOMID vAtom)
int	IXA_MOL_SetExtMolDataByInChIExtInput (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, inchi_Output_Polymer *polymer, inchi_Output_V3000 *v3000, int nat)

Macro Definition Documentation

INCHIMOL_ATOMS_START_SIZE

#define INCHIMOL_ATOMS_START_SIZE   128

INCHIMOL_BONDS_START_SIZE

#define INCHIMOL_BONDS_START_SIZE   128

INCHIMOL_MAX_ATOMS

#define INCHIMOL_MAX_ATOMS   32767

INCHIMOL_MAX_BONDS

#define INCHIMOL_MAX_BONDS   INT_MAX

INCHIMOL_MAX_POLYMERUNITS

#define INCHIMOL_MAX_POLYMERUNITS   INT_MAX

INCHIMOL_MAX_STEREOS

#define INCHIMOL_MAX_STEREOS   INT_MAX

INCHIMOL_POLYMERUNITS_START_SIZE

#define INCHIMOL_POLYMERUNITS_START_SIZE   2

INCHIMOL_STEREOS_START_SIZE

#define INCHIMOL_STEREOS_START_SIZE   64

Typedef Documentation

INCHIMOL_POLYMER

typedef struct INCHIMOL_POLYMER INCHIMOL_POLYMER

INCHIMOL_SGROUP

typedef struct INCHIMOL_SGROUP INCHIMOL_SGROUP

INCHIMOL_V3000

typedef struct INCHIMOL_V3000 INCHIMOL_V3000

Function Documentation

IXA_MOL_SetExtMolDataByInChIExtInput()

int IXA_MOL_SetExtMolDataByInChIExtInput	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		inchi_Output_Polymer *	polymer,
		inchi_Output_V3000 *	v3000,
		int	nat
	)

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MOL_GetBondOtherAtom()

IXA_ATOMID MOL_GetBondOtherAtom	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BONDID	vBond,
		IXA_ATOMID	vAtom
	)

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MOL_Unpack()

INCHIMOL * MOL_Unpack	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	HMol
	)

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