#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"

Include dependency graph for inchi_dll_a2.c:

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)
	Create a Comp Atom Data object.

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
	)

Here is the call graph for this function:

Here is the caller graph for this function:

◆ CanonOneComponentINChI()

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

Here is the call graph for this function:

Here is the caller graph for this function:

◆ CanonOneStructureINChI()

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

Here is the call graph for this function:

Here is the caller graph for this function:

◆ CheckCanonNumberingCorrectness()

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

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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
	)

Here is the call graph for this function:

Here is the caller graph for this function:

◆ CreateCompAtomData()

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

Create a Comp Atom Data object.

Parameters

inp_at_data	Pointer to the Comp Atom Data object
num_atoms	Number of atoms
num_components	Number of components
bIntermediateTaut	Flag for intermediate tautomer

Returns: int Status code (1 if successful, 0 otherwise)

Here is the call graph for this function:

Here is the caller graph for this function:

◆ CreateCompositeNormAtom()

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

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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
	)

Here is the call graph for this function:

Here is the caller graph for this function:

◆ inp2spATOM()

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

Here is the call graph for this function:

Here is the caller graph for this function:

◆ make_norm_atoms_from_inp_atoms()

void make_norm_atoms_from_inp_atoms	(	INCHIGEN_DATA *	gendata,
		INCHIGEN_CONTROL *	genctl
	)

Here is the caller graph for this function:

◆ 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
	)

Here is the caller graph for this function:

◆ 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
	)

Here is the call graph for this function:

Here is the caller graph for this function:

◆ NormOneComponentINChI()

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

Here is the call graph for this function:

Here is the caller graph for this function:

◆ NormOneStructureINChI()

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

Here is the call graph for this function:

Here is the caller graph for this function:

◆ UnmarkAllUndefinedUnknownStereo()

INCHI_MODE UnmarkAllUndefinedUnknownStereo	(	INChI_Stereo *	Stereo,
		INCHI_MODE	nUserMode
	)

Here is the caller graph for this function:

Macros

Functions

Macro Definition Documentation

◆ COMP_ORIG_0_MAIN

◆ COMP_ORIG_0_RECN

◆ COMP_ORIG_1_MAIN

◆ COMP_ORIG_1_RECN

◆ COMP_PREP_0_MAIN

◆ COMP_PREP_0_RECN

Function Documentation

◆ Canonicalization_step()

◆ CanonOneComponentINChI()

◆ CanonOneStructureINChI()

◆ CheckCanonNumberingCorrectness()

◆ CopyLinearCTStereoToINChIStereo()

◆ CreateCompAtomData()

◆ CreateCompositeNormAtom()

◆ FillOutINChIReducedWarn()

◆ inp2spATOM()

◆ make_norm_atoms_from_inp_atoms()

◆ MarkAmbiguousStereo()

◆ Normalization_step()

◆ NormOneComponentINChI()

◆ NormOneStructureINChI()

◆ UnmarkAllUndefinedUnknownStereo()