ichi.h File Reference

#include "incomdef.h"
#include "mode.h"

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Data Structures
struct	tagINChI_IsotopicAtom
struct	tagINChI_IsotopicTGroup
struct	tagINChI_Stereo
struct	tagINChI
struct	tagOrigInfo
struct	tagINChI_Aux
struct	tagINChIforSort

Macros
#define	REQ_MODE_BASIC   0x000001 /* B include Fixed-H layer */
#define	REQ_MODE_TAUT   0x000002 /* T include Mobile-H layer */
#define	REQ_MODE_ISO   0x000004 /* I */
#define	REQ_MODE_NON_ISO   0x000008 /* NI */
#define	REQ_MODE_STEREO   0x000010 /* S */
#define	REQ_MODE_ISO_STEREO   0x000020 /* IS */
#define	REQ_MODE_NOEQ_STEREO   0x000040 /* SS */
#define	REQ_MODE_REDNDNT_STEREO   0x000080 /* RS */
#define	REQ_MODE_NO_ALT_SBONDS   0x000100 /* NASB */
#define	REQ_MODE_RELATIVE_STEREO   0x000200 /* REL All Relative Stereo */
#define	REQ_MODE_RACEMIC_STEREO   0x000400 /* RAC All Racemic Stereo */
#define	REQ_MODE_SC_IGN_ALL_UU   0x000800 /* IAUSC Ignore stereocenters if All Undef/Unknown */
#define	REQ_MODE_SB_IGN_ALL_UU   0x001000 /* IAUSC Ignore stereobonds if All Undef/Unknown */
#define	REQ_MODE_CHIR_FLG_STEREO   0x002000 /* SUCF If Chiral flag then Abs otherwise Rel stereo */
#define	REQ_MODE_DIFF_UU_STEREO   0x004000 /* SLUUD Make labels for unknown and undefined stereo different */
#define	REQ_MODE_MIN_SB_RING_MASK   0x0F0000 /* RSB */
#define	REQ_MODE_MIN_SB_RING_SHFT   16
#define	REQ_MODE_DEFAULT   (REQ_MODE_BASIC | REQ_MODE_TAUT | REQ_MODE_ISO | REQ_MODE_NON_ISO | REQ_MODE_STEREO)
#define	WARN_FAILED_STEREO   0x0001
#define	WARN_FAILED_ISOTOPIC   0x0002
#define	WARN_FAILED_ISOTOPIC_STEREO   0x0004
#define	ERR_NO_CANON_RESULTS   0x0008
#define	CMP_COMPONENTS   0x0001 /* perform compare components */
#define	CMP_COMPONENTS_NONISO   0x0002 /* ignore isotopic */
#define	CMP_COMPONENTS_NONTAUT   0x0004 /* compare non-tautomeric */
#define	INCHI_FLAG_ACID_TAUT   0x0001 /* tautomerism of dissociated acid invoked */
#define	INCHI_FLAG_REL_STEREO   0x0002 /* requested relative stereo */
#define	INCHI_FLAG_RAC_STEREO   0x0004 /* requested racemic stereo */
#define	INCHI_FLAG_SC_IGN_ALL_UU   0x0008 /* ignored all undefined/unknown stereocenters, non-isotopic */
#define	INCHI_FLAG_SB_IGN_ALL_UU   0x0010 /* ignored all undefined/unknown stereocenters, non-isotopic */
#define	INCHI_FLAG_SC_IGN_ALL_ISO_UU   0x0020 /* ignored all undefined/unknown stereocenters, isotopic */
#define	INCHI_FLAG_SB_IGN_ALL_ISO_UU   0x0040 /* ignored all undefined/unknown stereocenters, isotopic */
#define	INCHI_FLAG_HARD_ADD_REM_PROTON   0x0080 /* in normalization a proton has been added or removed along alt path */
#define	INCHI_OUT_NO_AUX_INFO   0x0001 /* do not output Aux Info */
#define	INCHI_OUT_SHORT_AUX_INFO   0x0002 /* output short version of Aux Info */
#define	INCHI_OUT_ONLY_AUX_INFO   0x0004 /* output only Aux Info */
#define	INCHI_OUT_EMBED_REC   0x0008 /* embed reconnected INChI into disconnected INChI */
#define	INCHI_OUT_SDFILE_ONLY   0x0010 /* save input data in a Molfile instead of creating INChI */
#define	INCHI_OUT_XML   0x0020 /* *obsolete* output xml INChI */
#define	INCHI_OUT_PLAIN_TEXT   0x0040 /* output plain text INChI */
#define	INCHI_OUT_PLAIN_TEXT_COMMENTS   0x0080 /* output plain text annotation */
#define	INCHI_OUT_XML_TEXT_COMMENTS   0x0100 /* *obsolete* output xml text annotation */
#define	INCHI_OUT_WINCHI_WINDOW   0x0200 /* output into wINChI text window */
#define	INCHI_OUT_TABBED_OUTPUT   0x0400 /* tab-delimited (only for plain text) */
#define	INCHI_OUT_SDFILE_ATOMS_DT   0x0800 /* SDfile output H isotopes as D and T */
#define	INCHI_OUT_SDFILE_SPLIT   0x1000 /* Split SDfile into components */
#define	INCHI_OUT_FIX_TRANSPOSITION_CHARGE_BUG   0x2000
#define	INCHI_OUT_STDINCHI   0x4000
#define	INCHI_OUT_SAVEOPT   0x8000
#define	INCHI_OUT_INCHI_GEN_ERROR   0x0001 /* v. 1.05 */
#define	INCHI_OUT_MISMATCH_AS_ERROR   0x0002 /* v. 1.05 */
#define	INCHI_OUT_REQ_LARGE_MOL   0x0004 /* v. 1.06 */
#define	INCHI_OUT_REQ_POLYMERS   0x0008 /* v. 1.06 */
#define	SAVE_OPT_SLUUD   0x0001
#define	SAVE_OPT_SUU   0x0002
#define	SAVE_OPT_FIXEDH   0x0004
#define	SAVE_OPT_RECMET   0x0008
#define	SAVE_OPT_KET   0x0010
#define	SAVE_OPT_15T   0x0020
#define	SAVE_OPT_PT_22_00   0x0040
#define	SAVE_OPT_PT_16_00   0x0080
#define	SAVE_OPT_PT_06_00   0x0100
#define	SAVE_OPT_PT_39_00   0x0200
#define	SAVE_OPT_PT_13_00   0x0400
#define	SAVE_OPT_PT_18_00   0x0800
#define	INCHI_OUT_PRINT_OPTIONS

Typedefs
typedef struct tagINChI_IsotopicAtom	INChI_IsotopicAtom
typedef struct tagINChI_IsotopicTGroup	INChI_IsotopicTGroup
typedef struct tagINChI_Stereo	INChI_Stereo
typedef struct tagINChI	INChI
typedef INChI *	PINChI2[TAUT_NUM]
typedef struct tagOrigInfo	ORIG_INFO
typedef struct tagINChI_Aux	INChI_Aux
typedef INChI_Aux *	PINChI_Aux2[TAUT_NUM]
typedef struct tagINChIforSort	INCHI_SORT

Macro Definition Documentation

CMP_COMPONENTS

#define CMP_COMPONENTS   0x0001 /* perform compare components */

CMP_COMPONENTS_NONISO

#define CMP_COMPONENTS_NONISO   0x0002 /* ignore isotopic */

CMP_COMPONENTS_NONTAUT

#define CMP_COMPONENTS_NONTAUT   0x0004 /* compare non-tautomeric */

ERR_NO_CANON_RESULTS

#define ERR_NO_CANON_RESULTS   0x0008

INCHI_FLAG_ACID_TAUT

#define INCHI_FLAG_ACID_TAUT   0x0001 /* tautomerism of dissociated acid invoked */

INCHI_FLAG_HARD_ADD_REM_PROTON

#define INCHI_FLAG_HARD_ADD_REM_PROTON   0x0080 /* in normalization a proton has been added or removed along alt path */

INCHI_FLAG_RAC_STEREO

#define INCHI_FLAG_RAC_STEREO   0x0004 /* requested racemic stereo */

INCHI_FLAG_REL_STEREO

#define INCHI_FLAG_REL_STEREO   0x0002 /* requested relative stereo */

INCHI_FLAG_SB_IGN_ALL_ISO_UU

#define INCHI_FLAG_SB_IGN_ALL_ISO_UU   0x0040 /* ignored all undefined/unknown stereocenters, isotopic */

INCHI_FLAG_SB_IGN_ALL_UU

#define INCHI_FLAG_SB_IGN_ALL_UU   0x0010 /* ignored all undefined/unknown stereocenters, non-isotopic */

INCHI_FLAG_SC_IGN_ALL_ISO_UU

#define INCHI_FLAG_SC_IGN_ALL_ISO_UU   0x0020 /* ignored all undefined/unknown stereocenters, isotopic */

INCHI_FLAG_SC_IGN_ALL_UU

#define INCHI_FLAG_SC_IGN_ALL_UU   0x0008 /* ignored all undefined/unknown stereocenters, non-isotopic */

INCHI_OUT_EMBED_REC

#define INCHI_OUT_EMBED_REC   0x0008 /* embed reconnected INChI into disconnected INChI */

INCHI_OUT_FIX_TRANSPOSITION_CHARGE_BUG

#define INCHI_OUT_FIX_TRANSPOSITION_CHARGE_BUG   0x2000

INCHI_OUT_INCHI_GEN_ERROR

#define INCHI_OUT_INCHI_GEN_ERROR   0x0001 /* v. 1.05 */

INCHI_OUT_MISMATCH_AS_ERROR

#define INCHI_OUT_MISMATCH_AS_ERROR   0x0002 /* v. 1.05 */

INCHI_OUT_NO_AUX_INFO

#define INCHI_OUT_NO_AUX_INFO   0x0001 /* do not output Aux Info */

INCHI_OUT_ONLY_AUX_INFO

#define INCHI_OUT_ONLY_AUX_INFO   0x0004 /* output only Aux Info */

INCHI_OUT_PLAIN_TEXT

#define INCHI_OUT_PLAIN_TEXT   0x0040 /* output plain text INChI */

INCHI_OUT_PLAIN_TEXT_COMMENTS

#define INCHI_OUT_PLAIN_TEXT_COMMENTS   0x0080 /* output plain text annotation */

INCHI_OUT_PRINT_OPTIONS

#define INCHI_OUT_PRINT_OPTIONS

Value:

                                       (INCHI_OUT_EMBED_REC |           \
                                       INCHI_OUT_PLAIN_TEXT |          \
                                       INCHI_OUT_PLAIN_TEXT_COMMENTS)

INCHI_OUT_REQ_LARGE_MOL

#define INCHI_OUT_REQ_LARGE_MOL   0x0004 /* v. 1.06 */

INCHI_OUT_REQ_POLYMERS

#define INCHI_OUT_REQ_POLYMERS   0x0008 /* v. 1.06 */

INCHI_OUT_SAVEOPT

#define INCHI_OUT_SAVEOPT   0x8000

INCHI_OUT_SDFILE_ATOMS_DT

#define INCHI_OUT_SDFILE_ATOMS_DT   0x0800 /* SDfile output H isotopes as D and T */

INCHI_OUT_SDFILE_ONLY

#define INCHI_OUT_SDFILE_ONLY   0x0010 /* save input data in a Molfile instead of creating INChI */

INCHI_OUT_SDFILE_SPLIT

#define INCHI_OUT_SDFILE_SPLIT   0x1000 /* Split SDfile into components */

INCHI_OUT_SHORT_AUX_INFO

#define INCHI_OUT_SHORT_AUX_INFO   0x0002 /* output short version of Aux Info */

INCHI_OUT_STDINCHI

#define INCHI_OUT_STDINCHI   0x4000

INCHI_OUT_TABBED_OUTPUT

#define INCHI_OUT_TABBED_OUTPUT   0x0400 /* tab-delimited (only for plain text) */

INCHI_OUT_WINCHI_WINDOW

#define INCHI_OUT_WINCHI_WINDOW   0x0200 /* output into wINChI text window */

INCHI_OUT_XML

#define INCHI_OUT_XML   0x0020 /* *obsolete* output xml INChI */

INCHI_OUT_XML_TEXT_COMMENTS

#define INCHI_OUT_XML_TEXT_COMMENTS   0x0100 /* *obsolete* output xml text annotation */

REQ_MODE_BASIC

#define REQ_MODE_BASIC   0x000001 /* B include Fixed-H layer */

REQ_MODE_CHIR_FLG_STEREO

#define REQ_MODE_CHIR_FLG_STEREO   0x002000 /* SUCF If Chiral flag then Abs otherwise Rel stereo */

REQ_MODE_DEFAULT

#define REQ_MODE_DEFAULT   (REQ_MODE_BASIC | REQ_MODE_TAUT | REQ_MODE_ISO | REQ_MODE_NON_ISO | REQ_MODE_STEREO)

REQ_MODE_DIFF_UU_STEREO

#define REQ_MODE_DIFF_UU_STEREO   0x004000 /* SLUUD Make labels for unknown and undefined stereo different */

REQ_MODE_ISO

#define REQ_MODE_ISO   0x000004 /* I */

REQ_MODE_ISO_STEREO

#define REQ_MODE_ISO_STEREO   0x000020 /* IS */

REQ_MODE_MIN_SB_RING_MASK

#define REQ_MODE_MIN_SB_RING_MASK   0x0F0000 /* RSB */

REQ_MODE_MIN_SB_RING_SHFT

#define REQ_MODE_MIN_SB_RING_SHFT   16

REQ_MODE_NO_ALT_SBONDS

#define REQ_MODE_NO_ALT_SBONDS   0x000100 /* NASB */

REQ_MODE_NOEQ_STEREO

#define REQ_MODE_NOEQ_STEREO   0x000040 /* SS */

REQ_MODE_NON_ISO

#define REQ_MODE_NON_ISO   0x000008 /* NI */

REQ_MODE_RACEMIC_STEREO

#define REQ_MODE_RACEMIC_STEREO   0x000400 /* RAC All Racemic Stereo */

REQ_MODE_REDNDNT_STEREO

#define REQ_MODE_REDNDNT_STEREO   0x000080 /* RS */

REQ_MODE_RELATIVE_STEREO

#define REQ_MODE_RELATIVE_STEREO   0x000200 /* REL All Relative Stereo */

REQ_MODE_SB_IGN_ALL_UU

#define REQ_MODE_SB_IGN_ALL_UU   0x001000 /* IAUSC Ignore stereobonds if All Undef/Unknown */

REQ_MODE_SC_IGN_ALL_UU

#define REQ_MODE_SC_IGN_ALL_UU   0x000800 /* IAUSC Ignore stereocenters if All Undef/Unknown */

REQ_MODE_STEREO

#define REQ_MODE_STEREO   0x000010 /* S */

REQ_MODE_TAUT

#define REQ_MODE_TAUT   0x000002 /* T include Mobile-H layer */

SAVE_OPT_15T

#define SAVE_OPT_15T   0x0020

SAVE_OPT_FIXEDH

#define SAVE_OPT_FIXEDH   0x0004

SAVE_OPT_KET

#define SAVE_OPT_KET   0x0010

SAVE_OPT_PT_06_00

#define SAVE_OPT_PT_06_00   0x0100

SAVE_OPT_PT_13_00

#define SAVE_OPT_PT_13_00   0x0400

SAVE_OPT_PT_16_00

#define SAVE_OPT_PT_16_00   0x0080

SAVE_OPT_PT_18_00

#define SAVE_OPT_PT_18_00   0x0800

SAVE_OPT_PT_22_00

#define SAVE_OPT_PT_22_00   0x0040

SAVE_OPT_PT_39_00

#define SAVE_OPT_PT_39_00   0x0200

SAVE_OPT_RECMET

#define SAVE_OPT_RECMET   0x0008

SAVE_OPT_SLUUD

#define SAVE_OPT_SLUUD   0x0001

SAVE_OPT_SUU

#define SAVE_OPT_SUU   0x0002

WARN_FAILED_ISOTOPIC

#define WARN_FAILED_ISOTOPIC   0x0002

WARN_FAILED_ISOTOPIC_STEREO

#define WARN_FAILED_ISOTOPIC_STEREO   0x0004

WARN_FAILED_STEREO

#define WARN_FAILED_STEREO   0x0001

Typedef Documentation

INChI

typedef struct tagINChI INChI

INChI_Aux

typedef struct tagINChI_Aux INChI_Aux

INChI_IsotopicAtom

typedef struct tagINChI_IsotopicAtom INChI_IsotopicAtom

INChI_IsotopicTGroup

typedef struct tagINChI_IsotopicTGroup INChI_IsotopicTGroup

INCHI_SORT

typedef struct tagINChIforSort INCHI_SORT

INChI_Stereo

typedef struct tagINChI_Stereo INChI_Stereo

ORIG_INFO

typedef struct tagOrigInfo ORIG_INFO

PINChI2

typedef INChI* PINChI2[TAUT_NUM]

PINChI_Aux2

typedef INChI_Aux* PINChI_Aux2[TAUT_NUM]