ixa_mol.c File Reference

#include <stdlib.h>
#include <string.h>
#include <limits.h>
#include "../../../../INCHI_BASE/src/mode.h"
#include "../../../../INCHI_BASE/src/ichierr.h"
#include "../../../../INCHI_BASE/src/mol_fmt.h"
#include "../../../../INCHI_BASE/src/inchi_api.h"
#include "../../../../INCHI_BASE/src/ichi_io.h"
#include "../../../../INCHI_BASE/src/bcf_s.h"
#include "ixa_mol.h"
#include "ixa_status.h"

Include dependency graph for ixa_mol.c:

Functions
static int	GetVertexCount (IXA_STATUS_HANDLE hStatus, IXA_STEREO_TOPOLOGY vTopology)
static IXA_ATOMID	MOL_PackAtom (int vAtomIndex)
static IXA_BONDID	MOL_PackBond (int vBondIndex)
static IXA_STEREOID	MOL_PackStereo (int vStereoIndex)
static IXA_POLYMERUNITID	MOL_PackPolymerUnit (int vPunitIndex)
static IXA_BOOL	MOL_UnpackAtom (IXA_STATUS_HANDLE hStatus, INCHIMOL *pMolecule, IXA_ATOMID vAtom, int *pAtomIndex)
static IXA_BOOL	MOL_UnpackBond (IXA_STATUS_HANDLE hStatus, INCHIMOL *pMolecule, IXA_BONDID vBond, int *pBondIndex)
static IXA_BOOL	MOL_UnpackStereo (IXA_STATUS_HANDLE hStatus, INCHIMOL *pMolecule, IXA_STEREOID vStereo, int *pStereoIndex)
static IXA_BOOL	MOL_UnpackPolymerUnit (IXA_STATUS_HANDLE hStatus, INCHIMOL *pMolecule, IXA_POLYMERUNITID vPunit, int *pPunitIndex)
static INCHIMOL_ATOM *	MOL_GetAtom (IXA_STATUS_HANDLE hStatus, INCHIMOL *pMolecule, IXA_ATOMID vAtom)
static INCHIMOL_BOND *	MOL_GetBond (IXA_STATUS_HANDLE hStatus, INCHIMOL *pMolecule, IXA_BONDID vBond)
static INCHIMOL_STEREO *	MOL_GetStereo (IXA_STATUS_HANDLE hStatus, INCHIMOL *pMolecule, IXA_STEREOID vStereo)
static INCHIMOL_SGROUP *	MOL_GetSGroup (IXA_STATUS_HANDLE hStatus, INCHIMOL *pMolecule, IXA_POLYMERUNITID vPunit)
void	MOL_ClearExtMolData (INCHIMOL_POLYMER *pd, INCHIMOL_V3000 *v3k)
void	MOL_Clear (INCHIMOL *pMolecule)
static int	MOL_GuessNewSize (int reserved, int start_size, int max_size)
static IXA_ATOMID	MOL_CreateAtom (IXA_STATUS_HANDLE hStatus, INCHIMOL *pMolecule)
static int	MOL_CreateStereo (IXA_STATUS_HANDLE hStatus, INCHIMOL *pMolecule)
static IXA_POLYMERUNITID	MOL_CreatePolymerUnit (IXA_STATUS_HANDLE hStatus, INCHIMOL *pMolecule)
static IXA_MOL_HANDLE	MOL_Pack (INCHIMOL *pMolecule)
INCHIMOL *	MOL_Unpack (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
IXA_ATOMID	MOL_GetBondOtherAtom (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond, IXA_ATOMID vAtom)
IXA_MOL_HANDLE INCHI_DECL	IXA_MOL_Create (IXA_STATUS_HANDLE hStatus)
void INCHI_DECL	IXA_MOL_Destroy (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
void INCHI_DECL	IXA_MOL_Clear (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
void INCHI_DECL	IXA_MOL_SetChiral (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BOOL vChiral)
IXA_BOOL INCHI_DECL	IXA_MOL_GetChiral (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
IXA_ATOMID INCHI_DECL	IXA_MOL_CreateAtom (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
int INCHI_DECL	IXA_MOL_GetNumAtoms (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
IXA_ATOMID INCHI_DECL	IXA_MOL_GetAtomId (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, int vAtomIndex)
int INCHI_DECL	IXA_MOL_GetAtomIndex (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
int INCHI_DECL	IXA_MOL_GetAtomNumBonds (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
IXA_BONDID INCHI_DECL	IXA_MOL_GetAtomBond (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, int vBondIndex)
void INCHI_DECL	IXA_MOL_SetAtomX (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, double vX)
double INCHI_DECL	IXA_MOL_GetAtomX (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
void INCHI_DECL	IXA_MOL_SetAtomY (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, double vY)
double INCHI_DECL	IXA_MOL_GetAtomY (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
void INCHI_DECL	IXA_MOL_SetAtomZ (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, double vZ)
double INCHI_DECL	IXA_MOL_GetAtomZ (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
void INCHI_DECL	IXA_MOL_SetAtomElement (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, const char *pElement)
const char *INCHI_DECL	IXA_MOL_GetAtomElement (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
void INCHI_DECL	IXA_MOL_SetAtomAtomicNumber (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, int vAtomicNumber)
int INCHI_DECL	IXA_MOL_GetAtomAtomicNumber (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
void INCHI_DECL	IXA_MOL_SetAtomHydrogens (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, int vHydrogenIsotope, int vHydrogenCount)
int INCHI_DECL	IXA_MOL_GetAtomHydrogens (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, int vHydrogenIsotope)
void INCHI_DECL	IXA_MOL_SetAtomMass (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, int vMassNumber)
int INCHI_DECL	IXA_MOL_GetAtomMass (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
void INCHI_DECL	IXA_MOL_SetAtomRadical (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, IXA_ATOM_RADICAL vRadical)
IXA_ATOM_RADICAL INCHI_DECL	IXA_MOL_GetAtomRadical (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
void INCHI_DECL	IXA_MOL_SetAtomCharge (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, int vCharge)
int INCHI_DECL	IXA_MOL_GetAtomCharge (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
int INCHI_DECL	IXA_MOL_ReserveSpace (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, int num_atoms, int num_bonds, int num_stereos)
IXA_BONDID INCHI_DECL	IXA_MOL_CreateBond (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom1, IXA_ATOMID vAtom2)
int INCHI_DECL	IXA_MOL_GetNumBonds (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
IXA_BONDID INCHI_DECL	IXA_MOL_GetBondId (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, int vBondIndex)
int INCHI_DECL	IXA_MOL_GetBondIndex (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond)
EXPIMP_TEMPLATE INCHI_API IXA_ATOMID INCHI_DECL	IXA_MOL_GetBondAtom1 (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond)
EXPIMP_TEMPLATE INCHI_API IXA_ATOMID INCHI_DECL	IXA_MOL_GetBondAtom2 (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond)
EXPIMP_TEMPLATE INCHI_API IXA_ATOMID INCHI_DECL	IXA_MOL_GetBondOtherAtom (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond, IXA_ATOMID vAtom)
void INCHI_DECL	IXA_MOL_SetBondType (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond, IXA_BOND_TYPE vType)
EXPIMP_TEMPLATE INCHI_API IXA_BOND_TYPE INCHI_DECL	IXA_MOL_GetBondType (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond)
void INCHI_DECL	IXA_MOL_SetBondWedge (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond, IXA_ATOMID vRefAtom, IXA_BOND_WEDGE vDirection)
IXA_BOND_WEDGE INCHI_DECL	IXA_MOL_GetBondWedge (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond, IXA_ATOMID vRefAtom)
void INCHI_DECL	IXA_MOL_SetDblBondConfig (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond, IXA_DBLBOND_CONFIG vConfig)
IXA_DBLBOND_CONFIG INCHI_DECL	IXA_MOL_GetDblBondConfig (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond)
IXA_BONDID INCHI_DECL	IXA_MOL_GetCommonBond (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom1, IXA_ATOMID vAtom2)
IXA_STEREOID INCHI_DECL	IXA_MOL_CreateStereoTetrahedron (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vCentralAtom, IXA_ATOMID vVertex1, IXA_ATOMID vVertex2, IXA_ATOMID vVertex3, IXA_ATOMID vVertex4)
IXA_STEREOID INCHI_DECL	IXA_MOL_CreateStereoRectangle (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vCentralBond, IXA_ATOMID vVertex1, IXA_ATOMID vVertex2, IXA_ATOMID vVertex3, IXA_ATOMID vVertex4)
IXA_STEREOID INCHI_DECL	IXA_MOL_CreateStereoAntiRectangle (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vCentralAtom, IXA_ATOMID vVertex1, IXA_ATOMID vVertex2, IXA_ATOMID vVertex3, IXA_ATOMID vVertex4)
int INCHI_DECL	IXA_MOL_GetNumStereos (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
IXA_STEREOID INCHI_DECL	IXA_MOL_GetStereoId (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, int vStereoIndex)
int INCHI_DECL	IXA_MOL_GetStereoIndex (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo)
IXA_STEREO_TOPOLOGY INCHI_DECL	IXA_MOL_GetStereoTopology (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo)
IXA_ATOMID INCHI_DECL	IXA_MOL_GetStereoCentralAtom (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo)
IXA_BONDID INCHI_DECL	IXA_MOL_GetStereoCentralBond (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo)
int INCHI_DECL	IXA_MOL_GetStereoNumVertices (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo)
IXA_ATOMID INCHI_DECL	IXA_MOL_GetStereoVertex (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo, int vVertexIndex)
void INCHI_DECL	IXA_MOL_SetStereoParity (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo, IXA_STEREO_PARITY vParity)
IXA_STEREO_PARITY INCHI_DECL	IXA_MOL_GetStereoParity (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo)
void INCHI_DECL	IXA_MOL_SetPolymerUnit (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_POLYMERUNITID vPunit, int vid, int vtype, int vsubtype, int vconn, int vlabel, int vna, int vnb, double vxbr1[4], double vxbr2[4], char vsmt[80], int *valist, int *vblist)
int	IXA_MOL_SetExtMolDataByInChIExtInput (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, inchi_Output_Polymer *polymer, inchi_Output_V3000 *v3000, int nat)
IXA_POLYMERUNITID INCHI_DECL	IXA_MOL_CreatePolymerUnit (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
IXA_POLYMERUNITID INCHI_DECL	IXA_MOL_GetPolymerUnitId (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, int vPolymerUnitIndex)
int INCHI_DECL	IXA_MOL_GetPolymerUnitIndex (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_POLYMERUNITID vPolymerUnit)

Variables
static const char *	Elements []

Function Documentation

GetVertexCount()

static int GetVertexCount ( IXA_STATUS_HANDLE  hStatus, IXA_STEREO_TOPOLOGY  vTopology  )

static

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IXA_MOL_Clear()

void INCHI_DECL IXA_MOL_Clear	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_Create()

IXA_MOL_HANDLE INCHI_DECL IXA_MOL_Create

(

IXA_STATUS_HANDLE

hStatus

)

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IXA_MOL_CreateAtom()

IXA_ATOMID INCHI_DECL IXA_MOL_CreateAtom	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_CreateBond()

IXA_BONDID INCHI_DECL IXA_MOL_CreateBond	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom1,
		IXA_ATOMID	vAtom2
	)

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IXA_MOL_CreatePolymerUnit()

IXA_POLYMERUNITID INCHI_DECL IXA_MOL_CreatePolymerUnit	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_CreateStereoAntiRectangle()

IXA_STEREOID INCHI_DECL IXA_MOL_CreateStereoAntiRectangle	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vCentralAtom,
		IXA_ATOMID	vVertex1,
		IXA_ATOMID	vVertex2,
		IXA_ATOMID	vVertex3,
		IXA_ATOMID	vVertex4
	)

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IXA_MOL_CreateStereoRectangle()

IXA_STEREOID INCHI_DECL IXA_MOL_CreateStereoRectangle	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BONDID	vCentralBond,
		IXA_ATOMID	vVertex1,
		IXA_ATOMID	vVertex2,
		IXA_ATOMID	vVertex3,
		IXA_ATOMID	vVertex4
	)

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IXA_MOL_CreateStereoTetrahedron()

IXA_STEREOID INCHI_DECL IXA_MOL_CreateStereoTetrahedron	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vCentralAtom,
		IXA_ATOMID	vVertex1,
		IXA_ATOMID	vVertex2,
		IXA_ATOMID	vVertex3,
		IXA_ATOMID	vVertex4
	)

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IXA_MOL_Destroy()

void INCHI_DECL IXA_MOL_Destroy	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_GetAtomAtomicNumber()

int INCHI_DECL IXA_MOL_GetAtomAtomicNumber	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom
	)

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IXA_MOL_GetAtomBond()

IXA_BONDID INCHI_DECL IXA_MOL_GetAtomBond	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		int	vBondIndex
	)

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IXA_MOL_GetAtomCharge()

int INCHI_DECL IXA_MOL_GetAtomCharge	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom
	)

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IXA_MOL_GetAtomElement()

const char *INCHI_DECL IXA_MOL_GetAtomElement	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom
	)

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IXA_MOL_GetAtomHydrogens()

int INCHI_DECL IXA_MOL_GetAtomHydrogens	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		int	vHydrogenIsotope
	)

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IXA_MOL_GetAtomId()

IXA_ATOMID INCHI_DECL IXA_MOL_GetAtomId	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		int	vAtomIndex
	)

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IXA_MOL_GetAtomIndex()

int INCHI_DECL IXA_MOL_GetAtomIndex	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom
	)

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IXA_MOL_GetAtomMass()

int INCHI_DECL IXA_MOL_GetAtomMass	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom
	)

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IXA_MOL_GetAtomNumBonds()

int INCHI_DECL IXA_MOL_GetAtomNumBonds	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom
	)

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IXA_MOL_GetAtomRadical()

IXA_ATOM_RADICAL INCHI_DECL IXA_MOL_GetAtomRadical	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom
	)

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IXA_MOL_GetAtomX()

double INCHI_DECL IXA_MOL_GetAtomX	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom
	)

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IXA_MOL_GetAtomY()

double INCHI_DECL IXA_MOL_GetAtomY	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom
	)

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IXA_MOL_GetAtomZ()

double INCHI_DECL IXA_MOL_GetAtomZ	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom
	)

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IXA_MOL_GetBondAtom1()

EXPIMP_TEMPLATE INCHI_API IXA_ATOMID INCHI_DECL IXA_MOL_GetBondAtom1	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BONDID	vBond
	)

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IXA_MOL_GetBondAtom2()

EXPIMP_TEMPLATE INCHI_API IXA_ATOMID INCHI_DECL IXA_MOL_GetBondAtom2	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BONDID	vBond
	)

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IXA_MOL_GetBondId()

IXA_BONDID INCHI_DECL IXA_MOL_GetBondId	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		int	vBondIndex
	)

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IXA_MOL_GetBondIndex()

int INCHI_DECL IXA_MOL_GetBondIndex	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BONDID	vBond
	)

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IXA_MOL_GetBondOtherAtom()

EXPIMP_TEMPLATE INCHI_API IXA_ATOMID INCHI_DECL IXA_MOL_GetBondOtherAtom	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BONDID	vBond,
		IXA_ATOMID	vAtom
	)

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IXA_MOL_GetBondType()

EXPIMP_TEMPLATE INCHI_API IXA_BOND_TYPE INCHI_DECL IXA_MOL_GetBondType	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BONDID	vBond
	)

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IXA_MOL_GetBondWedge()

IXA_BOND_WEDGE INCHI_DECL IXA_MOL_GetBondWedge	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BONDID	vBond,
		IXA_ATOMID	vRefAtom
	)

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IXA_MOL_GetChiral()

IXA_BOOL INCHI_DECL IXA_MOL_GetChiral	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_GetCommonBond()

IXA_BONDID INCHI_DECL IXA_MOL_GetCommonBond	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom1,
		IXA_ATOMID	vAtom2
	)

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IXA_MOL_GetDblBondConfig()

IXA_DBLBOND_CONFIG INCHI_DECL IXA_MOL_GetDblBondConfig	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BONDID	vBond
	)

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IXA_MOL_GetNumAtoms()

int INCHI_DECL IXA_MOL_GetNumAtoms	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_GetNumBonds()

int INCHI_DECL IXA_MOL_GetNumBonds	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_GetNumStereos()

int INCHI_DECL IXA_MOL_GetNumStereos	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_GetPolymerUnitId()

IXA_POLYMERUNITID INCHI_DECL IXA_MOL_GetPolymerUnitId	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		int	vPolymerUnitIndex
	)

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IXA_MOL_GetPolymerUnitIndex()

int INCHI_DECL IXA_MOL_GetPolymerUnitIndex	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_POLYMERUNITID	vPolymerUnit
	)

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IXA_MOL_GetStereoCentralAtom()

IXA_ATOMID INCHI_DECL IXA_MOL_GetStereoCentralAtom	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_STEREOID	vStereo
	)

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IXA_MOL_GetStereoCentralBond()

IXA_BONDID INCHI_DECL IXA_MOL_GetStereoCentralBond	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_STEREOID	vStereo
	)

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IXA_MOL_GetStereoId()

IXA_STEREOID INCHI_DECL IXA_MOL_GetStereoId	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		int	vStereoIndex
	)

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IXA_MOL_GetStereoIndex()

int INCHI_DECL IXA_MOL_GetStereoIndex	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_STEREOID	vStereo
	)

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IXA_MOL_GetStereoNumVertices()

int INCHI_DECL IXA_MOL_GetStereoNumVertices	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_STEREOID	vStereo
	)

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IXA_MOL_GetStereoParity()

IXA_STEREO_PARITY INCHI_DECL IXA_MOL_GetStereoParity	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_STEREOID	vStereo
	)

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IXA_MOL_GetStereoTopology()

IXA_STEREO_TOPOLOGY INCHI_DECL IXA_MOL_GetStereoTopology	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_STEREOID	vStereo
	)

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IXA_MOL_GetStereoVertex()

IXA_ATOMID INCHI_DECL IXA_MOL_GetStereoVertex	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_STEREOID	vStereo,
		int	vVertexIndex
	)

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IXA_MOL_ReserveSpace()

int INCHI_DECL IXA_MOL_ReserveSpace	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		int	num_atoms,
		int	num_bonds,
		int	num_stereos
	)

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IXA_MOL_SetAtomAtomicNumber()

void INCHI_DECL IXA_MOL_SetAtomAtomicNumber	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		int	vAtomicNumber
	)

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IXA_MOL_SetAtomCharge()

void INCHI_DECL IXA_MOL_SetAtomCharge	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		int	vCharge
	)

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IXA_MOL_SetAtomElement()

void INCHI_DECL IXA_MOL_SetAtomElement	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		const char *	pElement
	)

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IXA_MOL_SetAtomHydrogens()

void INCHI_DECL IXA_MOL_SetAtomHydrogens	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		int	vHydrogenIsotope,
		int	vHydrogenCount
	)

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IXA_MOL_SetAtomMass()

void INCHI_DECL IXA_MOL_SetAtomMass	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		int	vMassNumber
	)

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IXA_MOL_SetAtomRadical()

void INCHI_DECL IXA_MOL_SetAtomRadical	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		IXA_ATOM_RADICAL	vRadical
	)

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IXA_MOL_SetAtomX()

void INCHI_DECL IXA_MOL_SetAtomX	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		double	vX
	)

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IXA_MOL_SetAtomY()

void INCHI_DECL IXA_MOL_SetAtomY	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		double	vY
	)

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IXA_MOL_SetAtomZ()

void INCHI_DECL IXA_MOL_SetAtomZ	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		double	vZ
	)

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IXA_MOL_SetBondType()

void INCHI_DECL IXA_MOL_SetBondType	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BONDID	vBond,
		IXA_BOND_TYPE	vType
	)

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IXA_MOL_SetBondWedge()

void INCHI_DECL IXA_MOL_SetBondWedge	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BONDID	vBond,
		IXA_ATOMID	vRefAtom,
		IXA_BOND_WEDGE	vDirection
	)

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IXA_MOL_SetChiral()

void INCHI_DECL IXA_MOL_SetChiral	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BOOL	vChiral
	)

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IXA_MOL_SetDblBondConfig()

void INCHI_DECL IXA_MOL_SetDblBondConfig	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_BONDID	vBond,
		IXA_DBLBOND_CONFIG	vConfig
	)

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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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IXA_MOL_SetPolymerUnit()

void INCHI_DECL IXA_MOL_SetPolymerUnit	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_POLYMERUNITID	vPunit,
		int	vid,
		int	vtype,
		int	vsubtype,
		int	vconn,
		int	vlabel,
		int	vna,
		int	vnb,
		double	vxbr1[4],
		double	vxbr2[4],
		char	vsmt[80],
		int *	valist,
		int *	vblist
	)

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IXA_MOL_SetStereoParity()

void INCHI_DECL IXA_MOL_SetStereoParity	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_STEREOID	vStereo,
		IXA_STEREO_PARITY	vParity
	)

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MOL_Clear()

void MOL_Clear

(

INCHIMOL *

pMolecule

)

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MOL_ClearExtMolData()

void MOL_ClearExtMolData	(	INCHIMOL_POLYMER *	pd,
		INCHIMOL_V3000 *	v3k
	)

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MOL_CreateAtom()

static IXA_ATOMID MOL_CreateAtom ( IXA_STATUS_HANDLE  hStatus, INCHIMOL *  pMolecule  )

static

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MOL_CreatePolymerUnit()

static IXA_POLYMERUNITID MOL_CreatePolymerUnit ( IXA_STATUS_HANDLE  hStatus, INCHIMOL *  pMolecule  )

static

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MOL_CreateStereo()

static int MOL_CreateStereo ( IXA_STATUS_HANDLE  hStatus, INCHIMOL *  pMolecule  )

static

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MOL_GetAtom()

static INCHIMOL_ATOM * MOL_GetAtom ( IXA_STATUS_HANDLE  hStatus, INCHIMOL *  pMolecule, IXA_ATOMID  vAtom  )

static

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MOL_GetBond()

static INCHIMOL_BOND * MOL_GetBond ( IXA_STATUS_HANDLE  hStatus, INCHIMOL *  pMolecule, IXA_BONDID  vBond  )

static

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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_GetSGroup()

static INCHIMOL_SGROUP * MOL_GetSGroup ( IXA_STATUS_HANDLE  hStatus, INCHIMOL *  pMolecule, IXA_POLYMERUNITID  vPunit  )

static

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MOL_GetStereo()

static INCHIMOL_STEREO * MOL_GetStereo ( IXA_STATUS_HANDLE  hStatus, INCHIMOL *  pMolecule, IXA_STEREOID  vStereo  )

static

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MOL_GuessNewSize()

static int MOL_GuessNewSize ( int  reserved, int  start_size, int  max_size  )

static

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MOL_Pack()

static IXA_MOL_HANDLE MOL_Pack ( INCHIMOL *  pMolecule )

static

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MOL_PackAtom()

static IXA_ATOMID MOL_PackAtom ( int  vAtomIndex )

static

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MOL_PackBond()

static IXA_BONDID MOL_PackBond ( int  vBondIndex )

static

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MOL_PackPolymerUnit()

static IXA_POLYMERUNITID MOL_PackPolymerUnit ( int  vPunitIndex )

static

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MOL_PackStereo()

static IXA_STEREOID MOL_PackStereo ( int  vStereoIndex )

static

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MOL_Unpack()

INCHIMOL * MOL_Unpack	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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MOL_UnpackAtom()

static IXA_BOOL MOL_UnpackAtom ( IXA_STATUS_HANDLE  hStatus, INCHIMOL *  pMolecule, IXA_ATOMID  vAtom, int *  pAtomIndex  )

static

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MOL_UnpackBond()

static IXA_BOOL MOL_UnpackBond ( IXA_STATUS_HANDLE  hStatus, INCHIMOL *  pMolecule, IXA_BONDID  vBond, int *  pBondIndex  )

static

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MOL_UnpackPolymerUnit()

static IXA_BOOL MOL_UnpackPolymerUnit ( IXA_STATUS_HANDLE  hStatus, INCHIMOL *  pMolecule, IXA_POLYMERUNITID  vPunit, int *  pPunitIndex  )

static

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MOL_UnpackStereo()

static IXA_BOOL MOL_UnpackStereo ( IXA_STATUS_HANDLE  hStatus, INCHIMOL *  pMolecule, IXA_STEREOID  vStereo, int *  pStereoIndex  )

static

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Variable Documentation

Elements

const char* Elements[]

static

Initial value:

=
{ "",
 "H",                                                                                 "He",
 "Li","Be",                                                  "B", "C", "N", "O", "F", "Ne",
 "Na","Mg",                                                  "Al","Si","P", "S", "Cl","Ar",
 "K", "Ca","Sc","Ti","V", "Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr",
 "Rb","Sr","Y", "Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I", "Xe",
 "Cs","Ba","La",
     "Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu",
                "Hf","Ta","W", "Re","Os","Ir","Pt","Au","Hg","Tl","Pb","Bi","Po","At","Rn",
 "Fr","Ra","Ac",
     "Th","Pa","U", "Np","Pu","Am","Cm","Bk","Cf","Es","Fm","Md","No",
                "Lr","Rf","Db","Sg","Bh","Hs","Mt","Ds","Rg","Cn","Nh","Fl","Mc","Lv","Ts","Og",
 "Zz"
}