ichimak2.c File Reference

#include <stdlib.h>
#include <string.h>
#include "mode.h"
#include "ichimain.h"
#include "ichi_io.h"
#include "bcf_s.h"
#include "stb_sprintf.h"
#include "logging.h"

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Functions
int	GetHillFormulaCounts (U_CHAR *nAtom, S_CHAR *nNum_H, int num_atoms, AT_NUMB *nTautomer, int lenTautomer, int *pnum_C, int *pnum_H, int *pnLen, int *pnNumNonHAtoms)
int	MakeHillFormula (U_CHAR *nAtom, int num_atoms, char *szLinearCT, int nLen_szLinearCT, int num_C, int num_H, int *bOverflow)
int	AddElementAndCount (const char *szElement, int mult, char *szLinearCT, int nLenLinearCT, int *bOverflow)
int	Copy2StereoBondOrAllene (INChI_Stereo *Stereo, int *nNumberOfStereoCenters, int *nNumberOfStereoBonds, AT_STEREO_DBLE *LinearCTStereoDble, AT_NUMB *pCanonOrd, AT_RANK *pCanonRank, sp_ATOM *at, int bIsotopic)
int	CopyLinearCTStereoToINChIStereo (INChI_Stereo *Stereo, AT_STEREO_CARB *LinearCTStereoCarb, int nLenLinearCTStereoCarb, AT_STEREO_DBLE *LinearCTStereoDble, int nLenLinearCTStereoDble, AT_NUMB *pCanonOrd, AT_RANK *pCanonRank, sp_ATOM *at, int bIsotopic, AT_STEREO_CARB *LinearCTStereoCarbInv, AT_STEREO_DBLE *LinearCTStereoDbleInv, AT_NUMB *pCanonOrdInv, AT_RANK *pCanonRankInv)
int	GetHillFormulaIndexLength (int count)
int	MarkAmbiguousStereo (sp_ATOM *at, inp_ATOM *norm_at, int bIsotopic, AT_NUMB *pCanonOrd, AT_STEREO_CARB *LinearCTStereoCarb, int nLenLinearCTStereoCarb, AT_STEREO_DBLE *LinearCTStereoDble, int nLenLinearCTStereoDble)
INCHI_MODE	UnmarkAllUndefinedUnknownStereo (INChI_Stereo *Stereo, INCHI_MODE nUserMode)
int	CleanCoord (MOL_COORD szCoord, int delim)
int	MakeHillFormulaString (char *szHillFormula, INCHI_IOS_STRING *strbuf, int *bOverflow)
char *	AllocateAndFillHillFormula (INChI *pINChI)
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)

Function Documentation

AddElementAndCount()

int AddElementAndCount	(	const char *	szElement,
		int	mult,
		char *	szLinearCT,
		int	nLenLinearCT,
		int *	bOverflow
	)

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AllocateAndFillHillFormula()

char * AllocateAndFillHillFormula

(

INChI *

pINChI

)

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CleanCoord()

int CleanCoord	(	MOL_COORD	szCoord,
		int	delim
	)

Copy2StereoBondOrAllene()

int Copy2StereoBondOrAllene	(	INChI_Stereo *	Stereo,
		int *	nNumberOfStereoCenters,
		int *	nNumberOfStereoBonds,
		AT_STEREO_DBLE *	LinearCTStereoDble,
		AT_NUMB *	pCanonOrd,
		AT_RANK *	pCanonRank,
		sp_ATOM *	at,
		int	bIsotopic
	)

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CopyLinearCTStereoToINChIStereo()

int CopyLinearCTStereoToINChIStereo	(	INChI_Stereo *	Stereo,
		AT_STEREO_CARB *	LinearCTStereoCarb,
		int	nLenLinearCTStereoCarb,
		AT_STEREO_DBLE *	LinearCTStereoDble,
		int	nLenLinearCTStereoDble,
		AT_NUMB *	pCanonOrd,
		AT_RANK *	pCanonRank,
		sp_ATOM *	at,
		int	bIsotopic,
		AT_STEREO_CARB *	LinearCTStereoCarbInv,
		AT_STEREO_DBLE *	LinearCTStereoDbleInv,
		AT_NUMB *	pCanonOrdInv,
		AT_RANK *	pCanonRankInv
	)

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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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GetHillFormulaCounts()

int GetHillFormulaCounts	(	U_CHAR *	nAtom,
		S_CHAR *	nNum_H,
		int	num_atoms,
		AT_NUMB *	nTautomer,
		int	lenTautomer,
		int *	pnum_C,
		int *	pnum_H,
		int *	pnLen,
		int *	pnNumNonHAtoms
	)

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GetHillFormulaIndexLength()

int GetHillFormulaIndexLength

(

int

count

)

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MakeHillFormula()

int MakeHillFormula	(	U_CHAR *	nAtom,
		int	num_atoms,
		char *	szLinearCT,
		int	nLen_szLinearCT,
		int	num_C,
		int	num_H,
		int *	bOverflow
	)

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MakeHillFormulaString()

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

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MarkAmbiguousStereo()

int MarkAmbiguousStereo	(	sp_ATOM *	at,
		inp_ATOM *	norm_at,
		int	bIsotopic,
		AT_NUMB *	pCanonOrd,
		AT_STEREO_CARB *	LinearCTStereoCarb,
		int	nLenLinearCTStereoCarb,
		AT_STEREO_DBLE *	LinearCTStereoDble,
		int	nLenLinearCTStereoDble
	)

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UnmarkAllUndefinedUnknownStereo()

INCHI_MODE UnmarkAllUndefinedUnknownStereo	(	INChI_Stereo *	Stereo,
		INCHI_MODE	nUserMode
	)

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