ichiprt3.c File Reference

#include <string.h>
#include "mode.h"
#include "ichimain.h"
#include "ichimake.h"
#include "ichi_io.h"
#include "bcf_s.h"

Include dependency graph for ichiprt3.c:

Macros
#define	AUX_ISO_NUMB_BUG_FIX

Functions
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_FixedH_atoms (INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int ATOM_MODE, int num_components, 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_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_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_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_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_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_IsoStereoAbsInv (INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int num_components)
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_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_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_AuxTgroupEqu (INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bUseMulipliers)
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	str_AuxIsoTgroupEqu (INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int *bOverflow, int bOutType, int TAUT_MODE, int num_components, int bOmitRepetitions, int bUseMulipliers)

Macro Definition Documentation

AUX_ISO_NUMB_BUG_FIX

#define AUX_ISO_NUMB_BUG_FIX

Function Documentation

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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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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