ichimake.h File Reference

#include "ichisize.h"
#include "ichi.h"
#include "extr_ct.h"
#include "ichicant.h"

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Macros
#define	ITEM_DELIMETER   ","
#define	EXTRA_SPACE   ""
#define	COMMA_EXTRA_SPACE   ","
#define	LEN_EXTRA_SPACE   0
#define	CT_MODE_NO_ORPHANS   1 /* no orphans, that CT should have only atoms with neighbors */
#define	CT_MODE_ABC_NUMBERS   2
#define	CT_MODE_ATOM_COUNTS   4
#define	CT_MODE_PREDECESSORS   8
#define	CT_MODE_EQL_H_TOGETHER   16
#define	CT_MODE_ABC_NUM_CLOSURES   32 /* in CT_MODE_ABC_NUMBERS output AB1AC2AB instead of AB-AC-A-B */
#define	HAS_T(S)   (S->pINChI[TAUT_YES] && S->pINChI[TAUT_YES]->nNumberOfAtoms)
#define	HAS_N(S)   (S->pINChI[TAUT_NON] && S->pINChI[TAUT_NON]->nNumberOfAtoms)
#define	HAS_TT(S)   (S->pINChI[TAUT_YES] && S->pINChI[TAUT_YES]->nNumberOfAtoms && S->pINChI[TAUT_YES]->lenTautomer>0)
#define	HAS_TN(S)   (S->pINChI[TAUT_YES] && S->pINChI[TAUT_YES]->nNumberOfAtoms && !S->pINChI[TAUT_YES]->lenTautomer)
#define	HAS_NN(S)   (S->pINChI[TAUT_NON] && S->pINChI[TAUT_NON]->nNumberOfAtoms && !S->pINChI[TAUT_NON]->lenTautomer)
#define	GET_II(M, S)
#define	iiSTEREO   0x0001 /* stereo (sp2 or sp3) */
#define	iiSTEREO_INV   0x0002 /* inverted stereo (sp3) */
#define	iiNUMB   0x0004 /* numbering or inverted stereo numbering */
#define	iiEQU   0x0008 /* equivalence info */
#define	iitISO   0x0010 /* Isotopic */
#define	iitNONTAUT   0x0020 /* Non-tautomeric */
#define	iiEq2NONTAUT   0x0040 /* non-tautomeric */
#define	iiEq2ISO   0x0080 /* isotopic */
#define	iiEq2INV   0x0100 /* equal to inverted (stereo sp3) or to numbering of inverted stereo */
#define	iiEmpty   0x0200 /* item is empty while in the preceding layer the item is not empty */

Functions
int	CompareTautNonIsoPartOfINChI (const INChI *i1, const INChI *i2)
const char *	EquString (int EquVal)
int	FillOutINChI (INChI *pINChI, INChI_Aux *pINChI_Aux, int num_atoms, int num_at_tg, int num_removed_H, sp_ATOM *at, inp_ATOM *norm_at, CANON_STAT *pCS, CANON_GLOBALS *pCG, int bTautomeric, INCHI_MODE nUserMode, char *pStrErrStruct, int bNoWarnings)
int	MakeHillFormulaString (char *szHillFormula, INCHI_IOS_STRING *strbuf, int *bOverflow)
int	bHasOrigInfo (ORIG_INFO *OrigInfo, int num_atoms)
int	EqlOrigInfo (INChI_Aux *a1, INChI_Aux *a2)
int	MakeAbcNumber (char *szString, int nStringLen, const char *szLeadingDelim, int nValue)
int	MakeDecNumber (char *szString, int nStringLen, const char *szLeadingDelim, int nValue)
int	MakeCtStringNew (CANON_GLOBALS *pCG, AT_NUMB *LinearCT, int nLenCT, int bAddDelim, S_CHAR *nNum_H, int num_atoms, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeCtStringOld (AT_NUMB *LinearCT, int nLenCT, int bAddDelim, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeCtString (CANON_GLOBALS *pCG, AT_NUMB *LinearCT, int nLenCT, int bAddDelim, S_CHAR *nNum_H, int num_atoms, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeTautString (AT_NUMB *LinearCT, int nLenCT, int bAddDelim, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeEquString (AT_NUMB *LinearCT, int nLenCT, int bAddDelim, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeIsoAtomString (INChI_IsotopicAtom *IsotopicAtom, int nNumberOfIsotopicAtoms, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeIsoTautString (INChI_IsotopicTGroup *IsotopicTGroup, int nNumberOfIsotopicTGroups, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeIsoHString (int num_iso_H[], INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeStereoString (AT_NUMB *at1, AT_NUMB *at2, S_CHAR *parity, int bAddDelim, int nLenCT, INCHI_IOS_STRING *buf, int nCtMode, int *bOverflow)
int	MakeEnhStereoString (INChI_Aux *pAux, INCHI_IOS_STRING *strbuf, const char *conf_stereo_string, int **enh_stereo, int nof_stereo_groups, int nCtMode, int *bOverflow)
	Creates the enhanced stereochemistry string for the s - layer.
int	MakeSlayerString (ORIG_ATOM_DATA *orig_inp_data, INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int bOutType, int num_components, int nCtMode, int *bOverflow)
	Creates the string for the s - layer based on the enhanced stereochemistry information.
int	MakeCRVString (ORIG_INFO *OrigInfo, int nLenCT, int bAddDelim, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeMult (int mult, const char *szTailingDelim, INCHI_IOS_STRING *buf, int nCtMode, int *bOverflow)
int	MakeDelim (const char *szTailingDelim, INCHI_IOS_STRING *buf, int *bOverflow)
	Adds the delimiter to the string buffer if it is not empty and there is no overflow.
int	MakeEqStr (const char *szTailingDelim, int mult, INCHI_IOS_STRING *buf, int *bOverflow)
int	MakeHString (int bAddDelim, S_CHAR *LinearCT, int nLenCT, INCHI_IOS_STRING *buf, int nCtMode, int *bOverflow)
AT_NUMB *	GetDfsOrder4CT (CANON_GLOBALS *pCG, AT_NUMB *LinearCT, int nLenCT, S_CHAR *nNum_H, int num_atoms, int nCtMode)
int	str_HillFormula (INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int num_components, int bUseMulipliers)
int	str_HillFormula2 (INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int num_components, int bUseMulipliers)
int	str_Connections (CANON_GLOBALS *pCG, INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int ATOM_MODE, int num_components, int bUseMulipliers)
int	str_H_atoms (INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int ATOM_MODE, int TAUT_MODE, int num_components, int bUseMulipliers)
int	str_Charge2 (INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int num_components, int bSecondNonTautPass, int bOmitRepetitions, int bUseMulipliers)
int	str_Sp2 (INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bSecondNonTautPass, int bOmitRepetitions, int bUseMulipliers)
	Produce double bond stereo substring of the whole structure InChI string.
int	str_IsoSp2 (INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bSecondNonTautPass, int bOmitRepetitions, int bUseMulipliers)
int	str_Sp3 (INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bRelRac, int bSecondNonTautPass, int bOmitRepetitions, int bUseMulipliers)
	Produce tetrahedral stereo substring of the whole structure InChI string.
int	str_IsoSp3 (INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bRelRac, int bSecondNonTautPass, int bOmitRepetitions, int bUseMulipliers)
int	str_StereoAbsInv (INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int num_components)
	Output absolute stereo inversion substring of the whole structure InChI string.
int	str_IsoStereoAbsInv (INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int num_components)
int	str_IsoAtoms (INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bAbcNumbers, int bSecondNonTautPass, int bOmitRepetitions, int bUseMulipliers)
int	str_FixedH_atoms (INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int ATOM_MODE, int num_components, int bUseMulipliers)
int	str_AuxNumb (CANON_GLOBALS *pCG, INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bSecondNonTautPass, int bOmitRepetitions)
int	str_AuxEqu (INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bSecondNonTautPass, int bOmitRepetitions, int bUseMulipliers)
int	str_AuxTgroupEqu (INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bUseMulipliers)
int	str_AuxIsoTgroupEqu (INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bOmitRepetitions, int bUseMulipliers)
int	str_AuxInvSp3 (INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bSecondNonTautPass, int bOmitRepetitions, int bUseMulipliers)
int	str_AuxInvSp3Numb (CANON_GLOBALS *pCG, INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bSecondNonTautPass, int bOmitRepetitions)
int	str_AuxIsoNumb (CANON_GLOBALS *pCG, INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bSecondNonTautPass, int bOmitRepetitions)
int	str_AuxIsoEqu (INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bSecondNonTautPass, int bOmitRepetitions, int bUseMulipliers)
int	str_AuxInvIsoSp3 (INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bSecondNonTautPass, int bOmitRepetitions, int bUseMulipliers)
int	str_AuxInvIsoSp3Numb (CANON_GLOBALS *pCG, INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bSecondNonTautPass, int bOmitRepetitions)
int	str_AuxChargeRadVal (INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bUseMulipliers)
int	bin_AuxTautTrans (INCHI_SORT *pINChISort, INCHI_SORT *pINChISort2, AT_NUMB **pTrans_n, AT_NUMB **pTrans_s, int bOutType, int num_components)
int	str_AuxTautTrans (CANON_GLOBALS *pCG, AT_NUMB *nTrans_n, AT_NUMB *nTrans_s, INCHI_IOS_STRING *strbuf, int *bOverflow, int TAUT_MODE, int num_components)
int	MergeZzInHillFormula (INCHI_IOS_STRING *strbuf)

Variables
const char	sCompDelim []

Macro Definition Documentation

COMMA_EXTRA_SPACE

#define COMMA_EXTRA_SPACE   ","

CT_MODE_ABC_NUM_CLOSURES

#define CT_MODE_ABC_NUM_CLOSURES   32 /* in CT_MODE_ABC_NUMBERS output AB1AC2AB instead of AB-AC-A-B */

CT_MODE_ABC_NUMBERS

#define CT_MODE_ABC_NUMBERS   2

CT_MODE_ATOM_COUNTS

#define CT_MODE_ATOM_COUNTS   4

CT_MODE_EQL_H_TOGETHER

#define CT_MODE_EQL_H_TOGETHER   16

CT_MODE_NO_ORPHANS

#define CT_MODE_NO_ORPHANS   1 /* no orphans, that CT should have only atoms with neighbors */

CT_MODE_PREDECESSORS

#define CT_MODE_PREDECESSORS   8

EXTRA_SPACE

#define EXTRA_SPACE   ""

GET_II

#define GET_II	(		M,
			S
	)

Value:

                     ((M==OUT_N1)?              (HAS_TN(S)? TAUT_YES : HAS_NN(S)? TAUT_NON : -1): \
                     (M==OUT_T1 || M==OUT_TN)? (HAS_T(S) ? TAUT_YES : HAS_N(S) ? TAUT_NON : -1): \
                     (M==OUT_NN)?              (HAS_NN(S)? TAUT_NON : HAS_TN(S)? TAUT_YES : -1): \
                     (M==OUT_NT)?              ((HAS_TT(S) && HAS_NN(S))       ? TAUT_NON : -1) : -1)

HAS_N

#define HAS_N

(

S

)

(S->pINChI[TAUT_NON] && S->pINChI[TAUT_NON]->nNumberOfAtoms)

HAS_NN

#define HAS_NN

(

S

)

(S->pINChI[TAUT_NON] && S->pINChI[TAUT_NON]->nNumberOfAtoms && !S->pINChI[TAUT_NON]->lenTautomer)

HAS_T

#define HAS_T

(

S

)

(S->pINChI[TAUT_YES] && S->pINChI[TAUT_YES]->nNumberOfAtoms)

HAS_TN

#define HAS_TN

(

S

)

(S->pINChI[TAUT_YES] && S->pINChI[TAUT_YES]->nNumberOfAtoms && !S->pINChI[TAUT_YES]->lenTautomer)

HAS_TT

#define HAS_TT

(

S

)

(S->pINChI[TAUT_YES] && S->pINChI[TAUT_YES]->nNumberOfAtoms && S->pINChI[TAUT_YES]->lenTautomer>0)

iiEmpty

#define iiEmpty   0x0200 /* item is empty while in the preceding layer the item is not empty */

iiEq2INV

#define iiEq2INV   0x0100 /* equal to inverted (stereo sp3) or to numbering of inverted stereo */

iiEq2ISO

#define iiEq2ISO   0x0080 /* isotopic */

iiEq2NONTAUT

#define iiEq2NONTAUT   0x0040 /* non-tautomeric */

iiEQU

#define iiEQU   0x0008 /* equivalence info */

iiNUMB

#define iiNUMB   0x0004 /* numbering or inverted stereo numbering */

iiSTEREO

#define iiSTEREO   0x0001 /* stereo (sp2 or sp3) */

iiSTEREO_INV

#define iiSTEREO_INV   0x0002 /* inverted stereo (sp3) */

iitISO

#define iitISO   0x0010 /* Isotopic */

iitNONTAUT

#define iitNONTAUT   0x0020 /* Non-tautomeric */

ITEM_DELIMETER

#define ITEM_DELIMETER   ","

LEN_EXTRA_SPACE

#define LEN_EXTRA_SPACE   0

Function Documentation

bHasOrigInfo()

int bHasOrigInfo	(	ORIG_INFO *	OrigInfo,
		int	num_atoms
	)

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bin_AuxTautTrans()

int bin_AuxTautTrans	(	INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		AT_NUMB **	pTrans_n,
		AT_NUMB **	pTrans_s,
		int	bOutType,
		int	num_components
	)

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CompareTautNonIsoPartOfINChI()

int CompareTautNonIsoPartOfINChI	(	const INChI *	i1,
		const INChI *	i2
	)

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EqlOrigInfo()

int EqlOrigInfo	(	INChI_Aux *	a1,
		INChI_Aux *	a2
	)

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EquString()

const char * EquString

(

int

EquVal

)

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FillOutINChI()

int FillOutINChI	(	INChI *	pINChI,
		INChI_Aux *	pINChI_Aux,
		int	num_atoms,
		int	num_at_tg,
		int	num_removed_H,
		sp_ATOM *	at,
		inp_ATOM *	norm_at,
		CANON_STAT *	pCS,
		CANON_GLOBALS *	pCG,
		int	bTautomeric,
		INCHI_MODE	nUserMode,
		char *	pStrErrStruct,
		int	bNoWarnings
	)

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GetDfsOrder4CT()

AT_NUMB * GetDfsOrder4CT	(	CANON_GLOBALS *	pCG,
		AT_NUMB *	LinearCT,
		int	nLenCT,
		S_CHAR *	nNum_H,
		int	num_atoms,
		int	nCtMode
	)

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MakeAbcNumber()

int MakeAbcNumber	(	char *	szString,
		int	nStringLen,
		const char *	szLeadingDelim,
		int	nValue
	)

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MakeCRVString()

int MakeCRVString	(	ORIG_INFO *	OrigInfo,
		int	nLenCT,
		int	bAddDelim,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

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MakeCtString()

int MakeCtString	(	CANON_GLOBALS *	pCG,
		AT_NUMB *	LinearCT,
		int	nLenCT,
		int	bAddDelim,
		S_CHAR *	nNum_H,
		int	num_atoms,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

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MakeCtStringNew()

int MakeCtStringNew	(	CANON_GLOBALS *	pCG,
		AT_NUMB *	LinearCT,
		int	nLenCT,
		int	bAddDelim,
		S_CHAR *	nNum_H,
		int	num_atoms,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

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MakeCtStringOld()

int MakeCtStringOld	(	AT_NUMB *	LinearCT,
		int	nLenCT,
		int	bAddDelim,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

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MakeDecNumber()

int MakeDecNumber	(	char *	szString,
		int	nStringLen,
		const char *	szLeadingDelim,
		int	nValue
	)

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MakeDelim()

int MakeDelim	(	const char *	szTailingDelim,
		INCHI_IOS_STRING *	buf,
		int *	bOverflow
	)

Adds the delimiter to the string buffer if it is not empty and there is no overflow.

Parameters

szTailingDelim	Pointer to the trailing delimiter string
buf	Pointer to the output string buffer
bOverflow	Pointer to overflow flag

Returns

Returns the number of characters added to the buffer, or 0 if the delimiter is empty or there is an overflow

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MakeEnhStereoString()

int MakeEnhStereoString	(	INChI_Aux *	pAux,
		INCHI_IOS_STRING *	strbuf,
		const char *	conf_stereo_string,
		int **	enh_stereo,
		int	nof_stereo_groups,
		int	nCtMode,
		int *	bOverflow
	)

Creates the enhanced stereochemistry string for the s - layer.

Parameters

pAux	Pointer to the INCHI_AUX structure.
conf_stereo_string	Pointer to the configuration stereochemistry string (abs, rel, rac).
enh_stereo	Pointer to list of enhanced stereochemistry groups.
nof_stereo_groups	Number of enhanced stereochemistry groups.
strbuf	Pointer to the output string buffer.
nCtMode	Mode flag for string representation.
bOverflow	Pointer to overflow flag.

Returns

Returns the length of the created string.

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MakeEqStr()

int MakeEqStr	(	const char *	szTailingDelim,
		int	mult,
		INCHI_IOS_STRING *	buf,
		int *	bOverflow
	)

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MakeEquString()

int MakeEquString	(	AT_NUMB *	LinearCT,
		int	nLenCT,
		int	bAddDelim,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

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MakeHillFormulaString()

int MakeHillFormulaString	(	char *	szHillFormula,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow
	)

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MakeHString()

int MakeHString	(	int	bAddDelim,
		S_CHAR *	LinearCT,
		int	nLenCT,
		INCHI_IOS_STRING *	buf,
		int	nCtMode,
		int *	bOverflow
	)

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MakeIsoAtomString()

int MakeIsoAtomString	(	INChI_IsotopicAtom *	IsotopicAtom,
		int	nNumberOfIsotopicAtoms,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

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MakeIsoHString()

int MakeIsoHString	(	int	num_iso_H[],
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

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MakeIsoTautString()

int MakeIsoTautString	(	INChI_IsotopicTGroup *	IsotopicTGroup,
		int	nNumberOfIsotopicTGroups,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

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MakeMult()

int MakeMult	(	int	mult,
		const char *	szTailingDelim,
		INCHI_IOS_STRING *	buf,
		int	nCtMode,
		int *	bOverflow
	)

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MakeSlayerString()

int MakeSlayerString	(	ORIG_ATOM_DATA *	orig_inp_data,
		INCHI_SORT *	pINChISort,
		INCHI_IOS_STRING *	strbuf,
		int	bOutType,
		int	num_components,
		int	nCtMode,
		int *	bOverflow
	)

Creates the string for the s - layer based on the enhanced stereochemistry information.

Parameters

orig_inp_data	Pointer to the original atom data.
pINChISort	Pointer to the INCHI_SORT structure.
bOutType	Output type flag.
num_components	Number of components in the molecule.
strbuf	Pointer to the output string buffer.
nCtMode	Mode flag for string representation.
bOverflow	Pointer to overflow flag.

Returns

Returns the length of the created string.

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MakeStereoString()

int MakeStereoString	(	AT_NUMB *	at1,
		AT_NUMB *	at2,
		S_CHAR *	parity,
		int	bAddDelim,
		int	nLenCT,
		INCHI_IOS_STRING *	buf,
		int	nCtMode,
		int *	bOverflow
	)

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MakeTautString()

int MakeTautString	(	AT_NUMB *	LinearCT,
		int	nLenCT,
		int	bAddDelim,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

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MergeZzInHillFormula()

int MergeZzInHillFormula

(

INCHI_IOS_STRING *

strbuf

)

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str_AuxChargeRadVal()

int str_AuxChargeRadVal	(	INCHI_SORT *	pINChISort,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bUseMulipliers
	)

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str_AuxEqu()

int str_AuxEqu	(	INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bSecondNonTautPass,
		int	bOmitRepetitions,
		int	bUseMulipliers
	)

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str_AuxInvIsoSp3()

int str_AuxInvIsoSp3	(	INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bSecondNonTautPass,
		int	bOmitRepetitions,
		int	bUseMulipliers
	)

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str_AuxInvIsoSp3Numb()

int str_AuxInvIsoSp3Numb	(	CANON_GLOBALS *	pCG,
		INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bSecondNonTautPass,
		int	bOmitRepetitions
	)

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str_AuxInvSp3()

int str_AuxInvSp3	(	INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bSecondNonTautPass,
		int	bOmitRepetitions,
		int	bUseMulipliers
	)

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str_AuxInvSp3Numb()

int str_AuxInvSp3Numb	(	CANON_GLOBALS *	pCG,
		INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bSecondNonTautPass,
		int	bOmitRepetitions
	)

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str_AuxIsoEqu()

int str_AuxIsoEqu	(	INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bSecondNonTautPass,
		int	bOmitRepetitions,
		int	bUseMulipliers
	)

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str_AuxIsoNumb()

int str_AuxIsoNumb	(	CANON_GLOBALS *	pCG,
		INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bSecondNonTautPass,
		int	bOmitRepetitions
	)

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str_AuxIsoTgroupEqu()

int str_AuxIsoTgroupEqu	(	INCHI_SORT *	pINChISort,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bOmitRepetitions,
		int	bUseMulipliers
	)

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str_AuxNumb()

int str_AuxNumb	(	CANON_GLOBALS *	pCG,
		INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bSecondNonTautPass,
		int	bOmitRepetitions
	)

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str_AuxTautTrans()

int str_AuxTautTrans	(	CANON_GLOBALS *	pCG,
		AT_NUMB *	nTrans_n,
		AT_NUMB *	nTrans_s,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	TAUT_MODE,
		int	num_components
	)

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str_AuxTgroupEqu()

int str_AuxTgroupEqu	(	INCHI_SORT *	pINChISort,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bUseMulipliers
	)

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str_Charge2()

int str_Charge2	(	INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	num_components,
		int	bSecondNonTautPass,
		int	bOmitRepetitions,
		int	bUseMulipliers
	)

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str_Connections()

int str_Connections	(	CANON_GLOBALS *	pCG,
		INCHI_SORT *	pINChISort,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	ATOM_MODE,
		int	num_components,
		int	bUseMulipliers
	)

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str_FixedH_atoms()

int str_FixedH_atoms	(	INCHI_SORT *	pINChISort,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	ATOM_MODE,
		int	num_components,
		int	bUseMulipliers
	)

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str_H_atoms()

int str_H_atoms	(	INCHI_SORT *	pINChISort,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	ATOM_MODE,
		int	TAUT_MODE,
		int	num_components,
		int	bUseMulipliers
	)

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str_HillFormula()

int str_HillFormula	(	INCHI_SORT *	pINChISort,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	num_components,
		int	bUseMulipliers
	)

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str_HillFormula2()

int str_HillFormula2	(	INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	num_components,
		int	bUseMulipliers
	)

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str_IsoAtoms()

int str_IsoAtoms	(	INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bAbcNumbers,
		int	bSecondNonTautPass,
		int	bOmitRepetitions,
		int	bUseMulipliers
	)

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str_IsoSp2()

int str_IsoSp2	(	INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bSecondNonTautPass,
		int	bOmitRepetitions,
		int	bUseMulipliers
	)

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str_IsoSp3()

int str_IsoSp3	(	INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bRelRac,
		int	bSecondNonTautPass,
		int	bOmitRepetitions,
		int	bUseMulipliers
	)

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str_IsoStereoAbsInv()

int str_IsoStereoAbsInv	(	INCHI_SORT *	pINChISort,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	num_components
	)

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str_Sp2()

int str_Sp2	(	INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bSecondNonTautPass,
		int	bOmitRepetitions,
		int	bUseMulipliers
	)

Produce double bond stereo substring of the whole structure InChI string.

Parameters

pINChISort	Pointer to the primary INCHI_SORT structure containing input data.
pINChISort2	Pointer to the secondary INCHI_SORT structure, used for comparison or additional data.
strbuf	Pointer to an INCHI_IOS_STRING buffer where the output string will be stored.
bOverflow	Pointer to an integer flag that will be set if the output overflows the buffer.
bOutType	Output type flag specifying the format or type of output.
TAUT_MODE	Tautomer mode flag indicating how tautomers are handled.
num_components	Number of components to process.
bSecondNonTautPass	Flag indicating if this is the second pass for non-tautomeric processing.
bOmitRepetitions	Flag to omit repeated entries in the output.
bUseMulipliers	Flag to use multipliers in the output representation.

Returns

Returns number of characters written to strbuf

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str_Sp3()

int str_Sp3	(	INCHI_SORT *	pINChISort,
		INCHI_SORT *	pINChISort2,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	TAUT_MODE,
		int	num_components,
		int	bRelRac,
		int	bSecondNonTautPass,
		int	bOmitRepetitions,
		int	bUseMulipliers
	)

Produce tetrahedral stereo substring of the whole structure InChI string.

Parameters

pINChISort	Pointer to the primary INCHI_SORT structure containing input data.
pINChISort2	Pointer to the secondary INCHI_SORT structure, used for comparison or additional data.
strbuf	Pointer to an INCHI_IOS_STRING buffer where the output string will be stored.
bOverflow	Pointer to an integer flag that will be set if the output overflows the buffer.
bOutType	Output type flag specifying the format or type of output.
TAUT_MODE	Tautomer mode flag indicating how tautomers are handled.
num_components	The number of components to process.
bRelRac	Flag for relative or racemic stereochemistry.
bSecondNonTautPass	Flag indicating if this is the second pass for non-tautomeric processing.
bOmitRepetitions	Flag to omit repeated entries in the output.
bUseMulipliers	Flag to use multipliers in the output representation.

Returns

int

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str_StereoAbsInv()

int str_StereoAbsInv	(	INCHI_SORT *	pINChISort,
		INCHI_IOS_STRING *	strbuf,
		int *	bOverflow,
		int	bOutType,
		int	num_components
	)

Output absolute stereo inversion substring of the whole structure InChI string.

Parameters

pINChISort	Pointer to INCHI_SORT array
strbuf	Pointer to string buffer
bOverflow	Overflow flag
bOutType	Output type
num_components	Number of connected components

Returns

Length of the added substring (return value '0', '1', or '.' in strbuf)

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Variable Documentation

sCompDelim

const char sCompDelim[]

extern