inchi_dll_a2.c File Reference

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <stdarg.h>
#include <errno.h>
#include <limits.h>
#include "../../../INCHI_BASE/src/mode.h"
#include "../../../INCHI_BASE/src/ichitime.h"
#include "../../../INCHI_BASE/src/incomdef.h"
#include "../../../INCHI_BASE/src/ichidrp.h"
#include "../../../INCHI_BASE/src/inpdef.h"
#include "../../../INCHI_BASE/src/ichi.h"
#include "../../../INCHI_BASE/src/strutil.h"
#include "../../../INCHI_BASE/src/util.h"
#include "../../../INCHI_BASE/src/ichierr.h"
#include "../../../INCHI_BASE/src/ichimain.h"
#include "../../../INCHI_BASE/src/extr_ct.h"
#include "../../../INCHI_BASE/src/ichitaut.h"
#include "../../../INCHI_BASE/src/ichi_io.h"
#include "../../../INCHI_BASE/src/ichinorm.h"
#include "../../../INCHI_BASE/src/ichicant.h"
#include "../../../INCHI_BASE/src/ichicano.h"
#include "../../../INCHI_BASE/src/ichicomn.h"
#include "../../../INCHI_BASE/src/ichimake.h"
#include "../../../INCHI_BASE/src/ichister.h"
#include "../../../INCHI_BASE/src/bcf_s.h"
#include "../../../INCHI_BASE/src/ichicomp.h"
#include "../../../INCHI_BASE/src/ichisize.h"
#include "../../../INCHI_BASE/src/inchi_api.h"
#include "inchi_dll_a.h"

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Macros
#define	COMP_ORIG_0_MAIN   0x0001
#define	COMP_ORIG_0_RECN   0x0002
#define	COMP_PREP_0_MAIN   0x0004
#define	COMP_PREP_0_RECN   0x0008
#define	COMP_ORIG_1_MAIN   0x0010
#define	COMP_ORIG_1_RECN   0x0020

Functions
int	inp2spATOM (inp_ATOM *inp_at, int num_inp_at, sp_ATOM *at)
int	CheckCanonNumberingCorrectness (int num_atoms, int num_at_tg, sp_ATOM *at, CANON_STAT *pCS, CANON_GLOBALS *pCG, int bTautomeric, char *pStrErrStruct)
int	CreateCompositeNormAtom (COMP_ATOM_DATA *composite_norm_data, INP_ATOM_DATA2 *all_inp_norm_data, int num_components)
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	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	FillOutINChIReducedWarn (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	NormOneStructureINChI (CANON_GLOBALS *pCG, INCHI_CLOCK *ic, INCHIGEN_DATA *gendata, INCHIGEN_CONTROL *genctl, int iINChI, INCHI_IOSTREAM *inp_file)
int	CanonOneStructureINChI (CANON_GLOBALS *pCG, INCHI_CLOCK *ic, INCHIGEN_CONTROL *genctl, int iINChI, INCHI_IOSTREAM *inp_file)
int	NormOneComponentINChI (CANON_GLOBALS *pCG, INCHI_CLOCK *ic, INCHIGEN_CONTROL *genctl, int iINChI, int i)
int	CanonOneComponentINChI (CANON_GLOBALS *pCG, INCHI_CLOCK *ic, INCHIGEN_CONTROL *genctl, int iINChI, int i)
int	Normalization_step (CANON_GLOBALS *pCG, INCHI_CLOCK *ic, INChI **ppINChI, INChI_Aux **ppINChI_Aux, inp_ATOM *inp_at, INP_ATOM_DATA *out_norm_data[2], int num_inp_at, struct tagInchiTime *ulMaxTime, INCHI_MODE *pbTautFlags, INCHI_MODE *pbTautFlagsDone, COMPONENT_TREAT_INFO *cti)
int	Canonicalization_step (CANON_GLOBALS *pCG, INCHI_CLOCK *ic, INChI **ppINChI, INChI_Aux **ppINChI_Aux, INP_ATOM_DATA *out_norm_data[2], struct tagInchiTime *ulMaxTime, T_GROUP_INFO *ti_out, char *pStrErrStruct, COMPONENT_TREAT_INFO *cti, int LargeMolecules)
int	CreateCompAtomData (COMP_ATOM_DATA *inp_at_data, int num_atoms, int num_components, int bIntermediateTaut)
void	make_norm_atoms_from_inp_atoms (INCHIGEN_DATA *gendata, INCHIGEN_CONTROL *genctl)

Macro Definition Documentation

COMP_ORIG_0_MAIN

#define COMP_ORIG_0_MAIN   0x0001

COMP_ORIG_0_RECN

#define COMP_ORIG_0_RECN   0x0002

COMP_ORIG_1_MAIN

#define COMP_ORIG_1_MAIN   0x0010

COMP_ORIG_1_RECN

#define COMP_ORIG_1_RECN   0x0020

COMP_PREP_0_MAIN

#define COMP_PREP_0_MAIN   0x0004

COMP_PREP_0_RECN

#define COMP_PREP_0_RECN   0x0008

Function Documentation

Canonicalization_step()

int Canonicalization_step	(	CANON_GLOBALS *	pCG,
		INCHI_CLOCK *	ic,
		INChI **	ppINChI,
		INChI_Aux **	ppINChI_Aux,
		INP_ATOM_DATA *	out_norm_data[2],
		struct tagInchiTime *	ulMaxTime,
		T_GROUP_INFO *	ti_out,
		char *	pStrErrStruct,
		COMPONENT_TREAT_INFO *	cti,
		int	LargeMolecules
	)

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CanonOneComponentINChI()

int CanonOneComponentINChI	(	CANON_GLOBALS *	pCG,
		INCHI_CLOCK *	ic,
		INCHIGEN_CONTROL *	genctl,
		int	iINChI,
		int	i
	)

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CanonOneStructureINChI()

int CanonOneStructureINChI	(	CANON_GLOBALS *	pCG,
		INCHI_CLOCK *	ic,
		INCHIGEN_CONTROL *	genctl,
		int	iINChI,
		INCHI_IOSTREAM *	inp_file
	)

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CheckCanonNumberingCorrectness()

int CheckCanonNumberingCorrectness	(	int	num_atoms,
		int	num_at_tg,
		sp_ATOM *	at,
		CANON_STAT *	pCS,
		CANON_GLOBALS *	pCG,
		int	bTautomeric,
		char *	pStrErrStruct
	)

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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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CreateCompAtomData()

int CreateCompAtomData	(	COMP_ATOM_DATA *	inp_at_data,
		int	num_atoms,
		int	num_components,
		int	bIntermediateTaut
	)

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CreateCompositeNormAtom()

int CreateCompositeNormAtom	(	COMP_ATOM_DATA *	composite_norm_data,
		INP_ATOM_DATA2 *	all_inp_norm_data,
		int	num_components
	)

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FillOutINChIReducedWarn()

int FillOutINChIReducedWarn	(	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
	)

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inp2spATOM()

int inp2spATOM	(	inp_ATOM *	inp_at,
		int	num_inp_at,
		sp_ATOM *	at
	)

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make_norm_atoms_from_inp_atoms()

void make_norm_atoms_from_inp_atoms	(	INCHIGEN_DATA *	gendata,
		INCHIGEN_CONTROL *	genctl
	)

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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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Normalization_step()

int Normalization_step	(	CANON_GLOBALS *	pCG,
		INCHI_CLOCK *	ic,
		INChI **	ppINChI,
		INChI_Aux **	ppINChI_Aux,
		inp_ATOM *	inp_at,
		INP_ATOM_DATA *	out_norm_data[2],
		int	num_inp_at,
		struct tagInchiTime *	ulMaxTime,
		INCHI_MODE *	pbTautFlags,
		INCHI_MODE *	pbTautFlagsDone,
		COMPONENT_TREAT_INFO *	cti
	)

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NormOneComponentINChI()

int NormOneComponentINChI	(	CANON_GLOBALS *	pCG,
		INCHI_CLOCK *	ic,
		INCHIGEN_CONTROL *	genctl,
		int	iINChI,
		int	i
	)

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NormOneStructureINChI()

int NormOneStructureINChI	(	CANON_GLOBALS *	pCG,
		INCHI_CLOCK *	ic,
		INCHIGEN_DATA *	gendata,
		INCHIGEN_CONTROL *	genctl,
		int	iINChI,
		INCHI_IOSTREAM *	inp_file
	)

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UnmarkAllUndefinedUnknownStereo()

INCHI_MODE UnmarkAllUndefinedUnknownStereo	(	INChI_Stereo *	Stereo,
		INCHI_MODE	nUserMode
	)

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