ixa.h File Reference

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Data Structures
struct	IXA_STATUS_HANDLE_STRUCT
struct	IXA_MOL_HANDLE_STRUCT
struct	IXA_INCHIBUILDER_HANDLE_STRUCT
struct	IXA_INCHIKEYBUILDER_HANDLE_STRUCT
struct	IXA_ATOMID_STRUCT
struct	IXA_BONDID_STRUCT
struct	IXA_STEREOID_STRUCT
struct	IXA_POLYMERUNITID_STRUCT

Macros
#define	IXA_ATOMID_INVALID   ((IXA_ATOMID)0)
#define	IXA_ATOMID_IMPLICIT_H   ((IXA_ATOMID)-1)
#define	IXA_BONDID_INVALID   ((IXA_BONDID)0)
#define	IXA_STEREOID_INVALID   ((IXA_STEREOID)0)
#define	IXA_ATOM_NATURAL_MASS   0
#define	IXA_POLYMERUNITID_INVALID   ((IXA_POLYMERUNITID)0)
#define	IXA_EXT_MOLDATA_INVALID   (-1)
#define	IXA_EXT_POLYMER_INVALID   (-1)
#define	IXA_EXT_V3000_INVALID   (-1)
#define	IXA_USES_SMART_ALLOCS   1

Typedefs
typedef IXA_STATUS_HANDLE_STRUCT *	IXA_STATUS_HANDLE
typedef IXA_MOL_HANDLE_STRUCT *	IXA_MOL_HANDLE
typedef IXA_INCHIBUILDER_HANDLE_STRUCT *	IXA_INCHIBUILDER_HANDLE
typedef IXA_INCHIKEYBUILDER_HANDLE_STRUCT *	IXA_INCHIKEYBUILDER_HANDLE
typedef IXA_ATOMID_STRUCT *	IXA_ATOMID
typedef IXA_BONDID_STRUCT *	IXA_BONDID
typedef IXA_STEREOID_STRUCT *	IXA_STEREOID
typedef IXA_POLYMERUNITID_STRUCT *	IXA_POLYMERUNITID

Enumerations
enum	IXA_STATUS { IXA_STATUS_SUCCESS , IXA_STATUS_WARNING , IXA_STATUS_ERROR }
enum	IXA_BOOL { IXA_FALSE = 0 , IXA_TRUE = 1 }
enum	IXA_ATOM_RADICAL { IXA_ATOM_RADICAL_NONE = 0 , IXA_ATOM_RADICAL_SINGLET = 1 , IXA_ATOM_RADICAL_DOUBLET = 2 , IXA_ATOM_RADICAL_TRIPLET = 3 }
enum	IXA_BOND_TYPE { IXA_BOND_TYPE_SINGLE = 1 , IXA_BOND_TYPE_DOUBLE = 2 , IXA_BOND_TYPE_TRIPLE = 3 , IXA_BOND_TYPE_AROMATIC = 4 }
enum	IXA_BOND_WEDGE { IXA_BOND_WEDGE_NONE = 0 , IXA_BOND_WEDGE_UP = 1 , IXA_BOND_WEDGE_DOWN = 2 , IXA_BOND_WEDGE_EITHER = 3 }
enum	IXA_DBLBOND_CONFIG { IXA_DBLBOND_CONFIG_PERCEIVE = 0 , IXA_DBLBOND_CONFIG_EITHER = 1 }
enum	IXA_STEREO_TOPOLOGY { IXA_STEREO_TOPOLOGY_INVALID = 0 , IXA_STEREO_TOPOLOGY_TETRAHEDRON = 2 , IXA_STEREO_TOPOLOGY_RECTANGLE = 3 , IXA_STEREO_TOPOLOGY_ANTIRECTANGLE = 4 }
enum	IXA_STEREO_PARITY { IXA_STEREO_PARITY_NONE = 0 , IXA_STEREO_PARITY_ODD = 1 , IXA_STEREO_PARITY_EVEN = 2 , IXA_STEREO_PARITY_UNKNOWN = 3 }
enum	IXA_INCHIBUILDER_OPTION {   IXA_INCHIBUILDER_OPTION_NewPsOff , IXA_INCHIBUILDER_OPTION_DoNotAddH , IXA_INCHIBUILDER_OPTION_SUU , IXA_INCHIBUILDER_OPTION_SLUUD ,   IXA_INCHIBUILDER_OPTION_FixedH , IXA_INCHIBUILDER_OPTION_RecMet , IXA_INCHIBUILDER_OPTION_KET , IXA_INCHIBUILDER_OPTION_15T ,   IXA_INCHIBUILDER_OPTION_SaveOpt , IXA_INCHIBUILDER_OPTION_AuxNone , IXA_INCHIBUILDER_OPTION_WarnOnEmptyStructure , IXA_INCHIBUILDER_OPTION_LargeMolecules ,   IXA_INCHIBUILDER_OPTION_Polymers , IXA_INCHIBUILDER_OPTION_Polymers105 , IXA_INCHIBUILDER_OPTION_Polymers105Plus , IXA_INCHIBUILDER_OPTION_FilterSS ,   IXA_INCHIBUILDER_OPTION_InvFilterSS , IXA_INCHIBUILDER_OPTION_NPZZ , IXA_INCHIBUILDER_OPTION_SATZZ , IXA_INCHIBUILDER_OPTION_NoFrameShift ,   IXA_INCHIBUILDER_OPTION_FoldCRU , IXA_INCHIBUILDER_OPTION_NoEdits , IXA_INCHIBUILDER_OPTION_LooseTSACheck , IXA_INCHIBUILDER_OPTION_OutErrInChI ,   IXA_INCHIBUILDER_OPTION_NoWarnings , IXA_INCHIBUILDER_OPTION_DoDrv , IXA_INCHIBUILDER_OPTION_DoDrvReport , IXA_INCHIBUILDER_OPTION_DoR2C ,   IXA_INCHIBUILDER_OPTION_DoneOnly , IXA_INCHIBUILDER_OPTION_OnlyRecSalt , IXA_INCHIBUILDER_OPTION_OnlyExact , IXA_INCHIBUILDER_OPTION_OnlyRecMet ,   IXA_INCHIBUILDER_OPTION_PT_22_00 , IXA_INCHIBUILDER_OPTION_PT_16_00 , IXA_INCHIBUILDER_OPTION_PT_06_00 , IXA_INCHIBUILDER_OPTION_PT_39_00 ,   IXA_INCHIBUILDER_OPTION_PT_13_00 , IXA_INCHIBUILDER_OPTION_PT_18_00 }
enum	IXA_INCHIBUILDER_STEREOOPTION {   IXA_INCHIBUILDER_STEREOOPTION_SAbs , IXA_INCHIBUILDER_STEREOOPTION_SNon , IXA_INCHIBUILDER_STEREOOPTION_SRel , IXA_INCHIBUILDER_STEREOOPTION_SRac ,   IXA_INCHIBUILDER_STEREOOPTION_SUCF }

Functions
EXPIMP_TEMPLATE INCHI_API IXA_STATUS_HANDLE INCHI_DECL	IXA_STATUS_Create (void)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_STATUS_Clear (IXA_STATUS_HANDLE hStatus)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_STATUS_Destroy (IXA_STATUS_HANDLE hStatus)
EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL	IXA_STATUS_HasError (IXA_STATUS_HANDLE hStatus)
EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL	IXA_STATUS_HasWarning (IXA_STATUS_HANDLE hStatus)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_STATUS_GetCount (IXA_STATUS_HANDLE hStatus)
EXPIMP_TEMPLATE INCHI_API IXA_STATUS INCHI_DECL	IXA_STATUS_GetSeverity (IXA_STATUS_HANDLE hStatus, int vIndex)
EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL	IXA_STATUS_GetMessage (IXA_STATUS_HANDLE hStatus, int vIndex)
EXPIMP_TEMPLATE INCHI_API IXA_MOL_HANDLE INCHI_DECL	IXA_MOL_Create (IXA_STATUS_HANDLE hStatus)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_Clear (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_Destroy (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_ReadMolfile (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, const char *pBytes)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_ReadInChI (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, const char *pInChI)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_ReadAuxInfo (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, char *pAuxInfo, int bDoNotAddH, int bDiffUnkUndfStereo)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_SetChiral (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BOOL vChiral)
EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL	IXA_MOL_GetChiral (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
EXPIMP_TEMPLATE INCHI_API IXA_ATOMID INCHI_DECL	IXA_MOL_CreateAtom (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_SetAtomElement (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, const char *pElement)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_SetAtomAtomicNumber (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, int vAtomicNumber)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_SetAtomMass (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, int vMassNumber)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_SetAtomCharge (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, int vCharge)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_SetAtomRadical (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, IXA_ATOM_RADICAL vRadical)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_SetAtomHydrogens (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, int vHydrogenMassNumber, int vHydrogenCount)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_SetAtomX (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, double vX)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_SetAtomY (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, double vY)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_SetAtomZ (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, double vZ)
EXPIMP_TEMPLATE INCHI_API IXA_BONDID INCHI_DECL	IXA_MOL_CreateBond (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom1, IXA_ATOMID vAtom2)
EXPIMP_TEMPLATE INCHI_API 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 void INCHI_DECL	IXA_MOL_SetBondWedge (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond, IXA_ATOMID vRefAtom, IXA_BOND_WEDGE vDirection)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_SetDblBondConfig (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond, IXA_DBLBOND_CONFIG vConfig)
EXPIMP_TEMPLATE INCHI_API 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)
EXPIMP_TEMPLATE INCHI_API 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)
EXPIMP_TEMPLATE INCHI_API 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)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_MOL_SetStereoParity (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo, IXA_STEREO_PARITY vParity)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_ReserveSpace (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, int num_atoms, int num_bonds, int num_stereos)
EXPIMP_TEMPLATE INCHI_API IXA_POLYMERUNITID INCHI_DECL	IXA_MOL_CreatePolymerUnit (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
EXPIMP_TEMPLATE INCHI_API 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)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetNumAtoms (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetNumBonds (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
EXPIMP_TEMPLATE INCHI_API IXA_ATOMID INCHI_DECL	IXA_MOL_GetAtomId (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, int vAtomIndex)
EXPIMP_TEMPLATE INCHI_API IXA_BONDID INCHI_DECL	IXA_MOL_GetBondId (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, int vBondIndex)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetAtomIndex (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetBondIndex (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetAtomNumBonds (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
EXPIMP_TEMPLATE INCHI_API IXA_POLYMERUNITID INCHI_DECL	IXA_MOL_GetPolymerUnitId (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, int vPolymerUnitIndex)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetPolymerUnitIndex (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_POLYMERUNITID vPolymerUnit)
EXPIMP_TEMPLATE INCHI_API IXA_BONDID INCHI_DECL	IXA_MOL_GetAtomBond (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, int vBondIndex)
EXPIMP_TEMPLATE INCHI_API IXA_BONDID INCHI_DECL	IXA_MOL_GetCommonBond (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom1, IXA_ATOMID vAtom2)
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)
EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL	IXA_MOL_GetAtomElement (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetAtomAtomicNumber (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetAtomMass (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetAtomCharge (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
EXPIMP_TEMPLATE INCHI_API IXA_ATOM_RADICAL INCHI_DECL	IXA_MOL_GetAtomRadical (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetAtomHydrogens (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom, int vHydrogenMassNumber)
EXPIMP_TEMPLATE INCHI_API double INCHI_DECL	IXA_MOL_GetAtomX (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
EXPIMP_TEMPLATE INCHI_API double INCHI_DECL	IXA_MOL_GetAtomY (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
EXPIMP_TEMPLATE INCHI_API double INCHI_DECL	IXA_MOL_GetAtomZ (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vAtom)
EXPIMP_TEMPLATE INCHI_API IXA_BOND_TYPE INCHI_DECL	IXA_MOL_GetBondType (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond)
EXPIMP_TEMPLATE INCHI_API IXA_BOND_WEDGE INCHI_DECL	IXA_MOL_GetBondWedge (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond, IXA_ATOMID vRefAtom)
EXPIMP_TEMPLATE INCHI_API IXA_DBLBOND_CONFIG INCHI_DECL	IXA_MOL_GetDblBondConfig (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetNumStereos (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule)
EXPIMP_TEMPLATE INCHI_API IXA_STEREOID INCHI_DECL	IXA_MOL_GetStereoId (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, int vStereoIndex)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetStereoIndex (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo)
EXPIMP_TEMPLATE INCHI_API IXA_STEREO_TOPOLOGY INCHI_DECL	IXA_MOL_GetStereoTopology (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo)
EXPIMP_TEMPLATE INCHI_API IXA_ATOMID INCHI_DECL	IXA_MOL_GetStereoCentralAtom (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo)
EXPIMP_TEMPLATE INCHI_API IXA_BONDID INCHI_DECL	IXA_MOL_GetStereoCentralBond (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	IXA_MOL_GetStereoNumVertices (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo)
EXPIMP_TEMPLATE INCHI_API IXA_ATOMID INCHI_DECL	IXA_MOL_GetStereoVertex (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo, int vVertexIndex)
EXPIMP_TEMPLATE INCHI_API IXA_STEREO_PARITY INCHI_DECL	IXA_MOL_GetStereoParity (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vStereo)
EXPIMP_TEMPLATE INCHI_API IXA_INCHIBUILDER_HANDLE INCHI_DECL	IXA_INCHIBUILDER_Create (IXA_STATUS_HANDLE hStatus)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_INCHIBUILDER_SetMolecule (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hInChIBuilder, IXA_MOL_HANDLE hMolecule)
EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL	IXA_INCHIBUILDER_GetInChIVersion (IXA_BOOL vFullDescription)
EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL	IXA_INCHIBUILDER_GetInChI (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hInChIBuilder)
EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL	IXA_INCHIBUILDER_GetInChIEx (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder)
EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL	IXA_INCHIBUILDER_GetAuxInfo (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hInChIBuilder)
EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL	IXA_INCHIBUILDER_GetLog (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hInChIBuilder)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_INCHIBUILDER_Destroy (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hInChIBuilder)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_INCHIBUILDER_SetOption (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hInChIBuilder, IXA_INCHIBUILDER_OPTION vOption, IXA_BOOL vValue)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_INCHIBUILDER_SetOption_Stereo (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hInChIBuilder, IXA_INCHIBUILDER_STEREOOPTION vValue)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_INCHIBUILDER_SetOption_Timeout (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hInChIBuilder, int vValue)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_INCHIBUILDER_SetOption_Timeout_MilliSeconds (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hInChIBuilder, long vValue)
EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL	IXA_INCHIBUILDER_CheckOption (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hInChIBuilder, IXA_INCHIBUILDER_OPTION vOption)
EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL	IXA_INCHIBUILDER_CheckOption_Stereo (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hInChIBuilder, IXA_INCHIBUILDER_STEREOOPTION vValue)
EXPIMP_TEMPLATE INCHI_API long INCHI_DECL	IXA_INCHIBUILDER_GetOption_Timeout_MilliSeconds (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hInChIBuilder)
EXPIMP_TEMPLATE INCHI_API IXA_INCHIKEYBUILDER_HANDLE INCHI_DECL	IXA_INCHIKEYBUILDER_Create (IXA_STATUS_HANDLE hStatus)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_INCHIKEYBUILDER_SetInChI (IXA_STATUS_HANDLE hStatus, IXA_INCHIKEYBUILDER_HANDLE hInChIKeyBuilder, const char *pInChI)
EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL	IXA_INCHIKEYBUILDER_GetInChIKey (IXA_STATUS_HANDLE hStatus, IXA_INCHIKEYBUILDER_HANDLE hInChIKeyBuilder)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	IXA_INCHIKEYBUILDER_Destroy (IXA_STATUS_HANDLE hStatus, IXA_INCHIKEYBUILDER_HANDLE hInChIKeyBuilder)

Macro Definition Documentation

IXA_ATOM_NATURAL_MASS

#define IXA_ATOM_NATURAL_MASS   0

IXA_ATOMID_IMPLICIT_H

#define IXA_ATOMID_IMPLICIT_H   ((IXA_ATOMID)-1)

IXA_ATOMID_INVALID

#define IXA_ATOMID_INVALID   ((IXA_ATOMID)0)

IXA_BONDID_INVALID

#define IXA_BONDID_INVALID   ((IXA_BONDID)0)

IXA_EXT_MOLDATA_INVALID

#define IXA_EXT_MOLDATA_INVALID   (-1)

IXA_EXT_POLYMER_INVALID

#define IXA_EXT_POLYMER_INVALID   (-1)

IXA_EXT_V3000_INVALID

#define IXA_EXT_V3000_INVALID   (-1)

IXA_POLYMERUNITID_INVALID

#define IXA_POLYMERUNITID_INVALID   ((IXA_POLYMERUNITID)0)

IXA_STEREOID_INVALID

#define IXA_STEREOID_INVALID   ((IXA_STEREOID)0)

IXA_USES_SMART_ALLOCS

#define IXA_USES_SMART_ALLOCS   1

Typedef Documentation

IXA_ATOMID

typedef IXA_ATOMID_STRUCT* IXA_ATOMID

IXA_BONDID

typedef IXA_BONDID_STRUCT* IXA_BONDID

IXA_INCHIBUILDER_HANDLE

typedef IXA_INCHIBUILDER_HANDLE_STRUCT* IXA_INCHIBUILDER_HANDLE

IXA_INCHIKEYBUILDER_HANDLE

typedef IXA_INCHIKEYBUILDER_HANDLE_STRUCT* IXA_INCHIKEYBUILDER_HANDLE

IXA_MOL_HANDLE

typedef IXA_MOL_HANDLE_STRUCT* IXA_MOL_HANDLE

IXA_POLYMERUNITID

typedef IXA_POLYMERUNITID_STRUCT* IXA_POLYMERUNITID

IXA_STATUS_HANDLE

typedef IXA_STATUS_HANDLE_STRUCT* IXA_STATUS_HANDLE

IXA_STEREOID

typedef IXA_STEREOID_STRUCT* IXA_STEREOID

Enumeration Type Documentation

IXA_ATOM_RADICAL

enum IXA_ATOM_RADICAL

Enumerator
IXA_ATOM_RADICAL_NONE
IXA_ATOM_RADICAL_SINGLET
IXA_ATOM_RADICAL_DOUBLET
IXA_ATOM_RADICAL_TRIPLET

IXA_BOND_TYPE

enum IXA_BOND_TYPE

Enumerator
IXA_BOND_TYPE_SINGLE
IXA_BOND_TYPE_DOUBLE
IXA_BOND_TYPE_TRIPLE
IXA_BOND_TYPE_AROMATIC

IXA_BOND_WEDGE

enum IXA_BOND_WEDGE

Enumerator
IXA_BOND_WEDGE_NONE
IXA_BOND_WEDGE_UP
IXA_BOND_WEDGE_DOWN
IXA_BOND_WEDGE_EITHER

IXA_BOOL

enum IXA_BOOL

Enumerator
IXA_FALSE
IXA_TRUE

IXA_DBLBOND_CONFIG

enum IXA_DBLBOND_CONFIG

Enumerator
IXA_DBLBOND_CONFIG_PERCEIVE
IXA_DBLBOND_CONFIG_EITHER

IXA_INCHIBUILDER_OPTION

enum IXA_INCHIBUILDER_OPTION

Enumerator
IXA_INCHIBUILDER_OPTION_NewPsOff
IXA_INCHIBUILDER_OPTION_DoNotAddH
IXA_INCHIBUILDER_OPTION_SUU
IXA_INCHIBUILDER_OPTION_SLUUD
IXA_INCHIBUILDER_OPTION_FixedH
IXA_INCHIBUILDER_OPTION_RecMet
IXA_INCHIBUILDER_OPTION_KET
IXA_INCHIBUILDER_OPTION_15T
IXA_INCHIBUILDER_OPTION_SaveOpt
IXA_INCHIBUILDER_OPTION_AuxNone
IXA_INCHIBUILDER_OPTION_WarnOnEmptyStructure
IXA_INCHIBUILDER_OPTION_LargeMolecules
IXA_INCHIBUILDER_OPTION_Polymers
IXA_INCHIBUILDER_OPTION_Polymers105
IXA_INCHIBUILDER_OPTION_Polymers105Plus
IXA_INCHIBUILDER_OPTION_FilterSS
IXA_INCHIBUILDER_OPTION_InvFilterSS
IXA_INCHIBUILDER_OPTION_NPZZ
IXA_INCHIBUILDER_OPTION_SATZZ
IXA_INCHIBUILDER_OPTION_NoFrameShift
IXA_INCHIBUILDER_OPTION_FoldCRU
IXA_INCHIBUILDER_OPTION_NoEdits
IXA_INCHIBUILDER_OPTION_LooseTSACheck
IXA_INCHIBUILDER_OPTION_OutErrInChI
IXA_INCHIBUILDER_OPTION_NoWarnings
IXA_INCHIBUILDER_OPTION_DoDrv
IXA_INCHIBUILDER_OPTION_DoDrvReport
IXA_INCHIBUILDER_OPTION_DoR2C
IXA_INCHIBUILDER_OPTION_DoneOnly
IXA_INCHIBUILDER_OPTION_OnlyRecSalt
IXA_INCHIBUILDER_OPTION_OnlyExact
IXA_INCHIBUILDER_OPTION_OnlyRecMet
IXA_INCHIBUILDER_OPTION_PT_22_00
IXA_INCHIBUILDER_OPTION_PT_16_00
IXA_INCHIBUILDER_OPTION_PT_06_00
IXA_INCHIBUILDER_OPTION_PT_39_00
IXA_INCHIBUILDER_OPTION_PT_13_00
IXA_INCHIBUILDER_OPTION_PT_18_00

IXA_INCHIBUILDER_STEREOOPTION

enum IXA_INCHIBUILDER_STEREOOPTION

Enumerator
IXA_INCHIBUILDER_STEREOOPTION_SAbs
IXA_INCHIBUILDER_STEREOOPTION_SNon
IXA_INCHIBUILDER_STEREOOPTION_SRel
IXA_INCHIBUILDER_STEREOOPTION_SRac
IXA_INCHIBUILDER_STEREOOPTION_SUCF

IXA_STATUS

enum IXA_STATUS

Enumerator
IXA_STATUS_SUCCESS
IXA_STATUS_WARNING
IXA_STATUS_ERROR

IXA_STEREO_PARITY

enum IXA_STEREO_PARITY

Enumerator
IXA_STEREO_PARITY_NONE
IXA_STEREO_PARITY_ODD
IXA_STEREO_PARITY_EVEN
IXA_STEREO_PARITY_UNKNOWN

IXA_STEREO_TOPOLOGY

enum IXA_STEREO_TOPOLOGY

Enumerator
IXA_STEREO_TOPOLOGY_INVALID
IXA_STEREO_TOPOLOGY_TETRAHEDRON
IXA_STEREO_TOPOLOGY_RECTANGLE
IXA_STEREO_TOPOLOGY_ANTIRECTANGLE

Function Documentation

IXA_INCHIBUILDER_CheckOption()

EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL IXA_INCHIBUILDER_CheckOption	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hInChIBuilder,
		IXA_INCHIBUILDER_OPTION	vOption
	)

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IXA_INCHIBUILDER_CheckOption_Stereo()

EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL IXA_INCHIBUILDER_CheckOption_Stereo	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hInChIBuilder,
		IXA_INCHIBUILDER_STEREOOPTION	vValue
	)

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IXA_INCHIBUILDER_Create()

EXPIMP_TEMPLATE INCHI_API IXA_INCHIBUILDER_HANDLE INCHI_DECL IXA_INCHIBUILDER_Create

(

IXA_STATUS_HANDLE

hStatus

)

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IXA_INCHIBUILDER_Destroy()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_INCHIBUILDER_Destroy	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hInChIBuilder
	)

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IXA_INCHIBUILDER_GetAuxInfo()

EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL IXA_INCHIBUILDER_GetAuxInfo	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hInChIBuilder
	)

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IXA_INCHIBUILDER_GetInChI()

EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL IXA_INCHIBUILDER_GetInChI	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hInChIBuilder
	)

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IXA_INCHIBUILDER_GetInChIEx()

EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL IXA_INCHIBUILDER_GetInChIEx	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder
	)

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IXA_INCHIBUILDER_GetInChIVersion()

EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL IXA_INCHIBUILDER_GetInChIVersion

(

IXA_BOOL

vFullDescription

)

IXA_INCHIBUILDER_GetLog()

EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL IXA_INCHIBUILDER_GetLog	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hInChIBuilder
	)

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IXA_INCHIBUILDER_GetOption_Timeout_MilliSeconds()

EXPIMP_TEMPLATE INCHI_API long INCHI_DECL IXA_INCHIBUILDER_GetOption_Timeout_MilliSeconds	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hInChIBuilder
	)

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IXA_INCHIBUILDER_SetMolecule()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_INCHIBUILDER_SetMolecule	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hInChIBuilder,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_INCHIBUILDER_SetOption()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_INCHIBUILDER_SetOption	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hInChIBuilder,
		IXA_INCHIBUILDER_OPTION	vOption,
		IXA_BOOL	vValue
	)

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IXA_INCHIBUILDER_SetOption_Stereo()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_INCHIBUILDER_SetOption_Stereo	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hInChIBuilder,
		IXA_INCHIBUILDER_STEREOOPTION	vValue
	)

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IXA_INCHIBUILDER_SetOption_Timeout()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_INCHIBUILDER_SetOption_Timeout	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hInChIBuilder,
		int	vValue
	)

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IXA_INCHIBUILDER_SetOption_Timeout_MilliSeconds()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_INCHIBUILDER_SetOption_Timeout_MilliSeconds	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hInChIBuilder,
		long	vValue
	)

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IXA_INCHIKEYBUILDER_Create()

EXPIMP_TEMPLATE INCHI_API IXA_INCHIKEYBUILDER_HANDLE INCHI_DECL IXA_INCHIKEYBUILDER_Create

(

IXA_STATUS_HANDLE

hStatus

)

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IXA_INCHIKEYBUILDER_Destroy()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_INCHIKEYBUILDER_Destroy	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIKEYBUILDER_HANDLE	hInChIKeyBuilder
	)

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IXA_INCHIKEYBUILDER_GetInChIKey()

EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL IXA_INCHIKEYBUILDER_GetInChIKey	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIKEYBUILDER_HANDLE	hInChIKeyBuilder
	)

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IXA_INCHIKEYBUILDER_SetInChI()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_INCHIKEYBUILDER_SetInChI	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIKEYBUILDER_HANDLE	hInChIKeyBuilder,
		const char *	pInChI
	)

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IXA_MOL_Clear()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_MOL_Clear	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_Create()

EXPIMP_TEMPLATE INCHI_API IXA_MOL_HANDLE INCHI_DECL IXA_MOL_Create

(

IXA_STATUS_HANDLE

hStatus

)

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IXA_MOL_CreateAtom()

EXPIMP_TEMPLATE INCHI_API IXA_ATOMID INCHI_DECL IXA_MOL_CreateAtom	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_CreateBond()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API IXA_POLYMERUNITID INCHI_DECL IXA_MOL_CreatePolymerUnit	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_CreateStereoAntiRectangle()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_MOL_Destroy	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_GetAtomAtomicNumber()

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

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IXA_MOL_GetAtomBond()

EXPIMP_TEMPLATE INCHI_API 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()

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

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IXA_MOL_GetAtomElement()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL IXA_MOL_GetAtomHydrogens	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		int	vHydrogenMassNumber
	)

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IXA_MOL_GetAtomId()

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

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IXA_MOL_GetAtomIndex()

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

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IXA_MOL_GetAtomMass()

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

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IXA_MOL_GetAtomNumBonds()

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

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IXA_MOL_GetAtomRadical()

EXPIMP_TEMPLATE INCHI_API 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()

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

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IXA_MOL_GetAtomY()

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

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IXA_MOL_GetAtomZ()

EXPIMP_TEMPLATE INCHI_API 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()

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

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IXA_MOL_GetBondIndex()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL IXA_MOL_GetChiral	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_GetCommonBond()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL IXA_MOL_GetNumAtoms	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_GetNumBonds()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL IXA_MOL_GetNumBonds	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_GetNumStereos()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL IXA_MOL_GetNumStereos	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_MOL_GetPolymerUnitId()

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

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IXA_MOL_GetPolymerUnitIndex()

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

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IXA_MOL_GetStereoCentralAtom()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

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

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IXA_MOL_GetStereoIndex()

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

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IXA_MOL_GetStereoNumVertices()

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

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IXA_MOL_GetStereoParity()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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_ReadAuxInfo()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_MOL_ReadAuxInfo	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		char *	pAuxInfo,
		int	bDoNotAddH,
		int	bDiffUnkUndfStereo
	)

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IXA_MOL_ReadInChI()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_MOL_ReadInChI	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		const char *	pInChI
	)

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IXA_MOL_ReadMolfile()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_MOL_ReadMolfile	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		const char *	pBytes
	)

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IXA_MOL_ReserveSpace()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_MOL_SetAtomHydrogens	(	IXA_STATUS_HANDLE	hStatus,
		IXA_MOL_HANDLE	hMolecule,
		IXA_ATOMID	vAtom,
		int	vHydrogenMassNumber,
		int	vHydrogenCount
	)

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IXA_MOL_SetAtomMass()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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()

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

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IXA_MOL_SetDblBondConfig()

EXPIMP_TEMPLATE INCHI_API 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_SetPolymerUnit()

EXPIMP_TEMPLATE INCHI_API 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()

EXPIMP_TEMPLATE INCHI_API 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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IXA_STATUS_Clear()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_STATUS_Clear

(

IXA_STATUS_HANDLE

hStatus

)

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IXA_STATUS_Create()

EXPIMP_TEMPLATE INCHI_API IXA_STATUS_HANDLE INCHI_DECL IXA_STATUS_Create

(

void

)

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IXA_STATUS_Destroy()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL IXA_STATUS_Destroy

(

IXA_STATUS_HANDLE

hStatus

)

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IXA_STATUS_GetCount()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL IXA_STATUS_GetCount

(

IXA_STATUS_HANDLE

hStatus

)

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IXA_STATUS_GetMessage()

EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL IXA_STATUS_GetMessage	(	IXA_STATUS_HANDLE	hStatus,
		int	vIndex
	)

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IXA_STATUS_GetSeverity()

EXPIMP_TEMPLATE INCHI_API IXA_STATUS INCHI_DECL IXA_STATUS_GetSeverity	(	IXA_STATUS_HANDLE	hStatus,
		int	vIndex
	)

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IXA_STATUS_HasError()

EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL IXA_STATUS_HasError

(

IXA_STATUS_HANDLE

hStatus

)

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IXA_STATUS_HasWarning()

EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL IXA_STATUS_HasWarning

(

IXA_STATUS_HANDLE

hStatus

)

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