#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <math.h>
#include "mode.h"
#include "ichister.h"
#include "ichimain.h"
#include "ichimake.h"
#include "ichi_io.h"
#include "bcf_s.h"
#include "logging.h"

Include dependency graph for ichiprt1.c:

Data Structures
struct	tagInchiTag

Macros
#define	SP(N) (x_space+sizeof(x_space)-1-(N))

#define	NOT_YET_I2I_FOR_POLYMERS 40

#define	OUT_NONTAUT OUT_NN /* was OUT_NT until 2004-04-07 */

#define	MIN_BOND_LENGTH (1.0e-6)

#define	ORIG_STR_BUFLEN (7MAXVAL+2) / > 7MAXVAL+2 = 142 /

Typedefs
typedef struct tagInchiTag	INCHI_TAG

typedef enum tagIdentLblOrd	IDENT_LBL_ORD

typedef enum tagIdentLblBit	IDENT_LBL_BIT

typedef enum tagAuxLblOrd	AUX_LBL_ORD

typedef enum tagAuxLblBit	AUX_LBL_BIT

Enumerations
enum	tagIdentLblOrd { IL_FIXH_ORD , IL_ISOT_ORD , IL_STER_ORD , IL_VERS_ORD , IL_FML__ORD , IL_CONN_ORD , IL_ALLH_ORD , IL_CHRG_ORD , IL_PROT_ORD , IL_DBND_ORD , IL_SP3S_ORD , IL_INVS_ORD , IL_TYPS_ORD , IL_ATMS_ORD , IL_XCGA_ORD , IL_FMLF_ORD , IL_HFIX_ORD , IL_TRNS_ORD , IL_REC__ORD , IL_MAX_ORD }

enum	tagIdentLblBit { IL_FIXH = 1 << IL_FIXH_ORD , IL_ISOT = 1 << IL_ISOT_ORD , IL_STER = 1 << IL_STER_ORD , IL_VERS = 1 << IL_VERS_ORD , IL_FML_ = 1 << IL_FML__ORD , IL_CONN = 1 << IL_CONN_ORD , IL_ALLH = 1 << IL_ALLH_ORD , IL_CHRG = 1 << IL_CHRG_ORD , IL_PROT = 1 << IL_PROT_ORD , IL_DBND = 1 << IL_DBND_ORD , IL_SP3S = 1 << IL_SP3S_ORD , IL_INVS = 1 << IL_INVS_ORD , IL_TYPS = 1 << IL_TYPS_ORD , IL_ATMS = 1 << IL_ATMS_ORD , IL_XCGA = 1 << IL_XCGA_ORD , IL_FMLF = 1 << IL_FMLF_ORD , IL_HFIX = 1 << IL_HFIX_ORD , IL_TRNS = 1 << IL_TRNS_ORD , IL_REC_ = 1 << IL_REC__ORD }

enum	tagAuxLblOrd { AL_FIXH_ORD , AL_ISOT_ORD , AL_STER_ORD , AL_REVR_ORD , AL_VERS_ORD , AL_NORM_ORD , AL_ANBR_ORD , AL_AEQU_ORD , AL_GEQU_ORD , AL_SP3I_ORD , AL_SP3N_ORD , AL_CRV__ORD , AL_ATMR_ORD , AL_BNDR_ORD , AL_XYZR_ORD , AL_FIXN_ORD , AL_ISON_ORD , AL_REC__ORD , AL_MAX_ORD }

enum	tagAuxLblBit { AL_FIXH = 1 << AL_FIXH_ORD , AL_ISOT = 1 << AL_ISOT_ORD , AL_STER = 1 << AL_STER_ORD , AL_REVR = 1 << AL_REVR_ORD , AL_VERS = 1 << AL_VERS_ORD , AL_NORM = 1 << AL_NORM_ORD , AL_ANBR = 1 << AL_ANBR_ORD , AL_AEQU = 1 << AL_AEQU_ORD , AL_GEQU = 1 << AL_GEQU_ORD , AL_SP3I = 1 << AL_SP3I_ORD , AL_SP3N = 1 << AL_SP3N_ORD , AL_CRV_ = 1 << AL_CRV__ORD , AL_ATMR = 1 << AL_ATMR_ORD , AL_BNDR = 1 << AL_BNDR_ORD , AL_XYZR = 1 << AL_XYZR_ORD , AL_FIXN = 1 << AL_FIXN_ORD , AL_ISON = 1 << AL_ISON_ORD , AL_REC_ = 1 << AL_REC__ORD }

Functions
static int	str_LineEnd (const char tag, int bOverflow, INCHI_IOS_STRING *buf, int ind, int bPlainTextTags)

static int	CleanOrigCoord (MOL_COORD szCoord, int delim)

static int	WriteOrigCoord (int num_inp_atoms, MOL_COORD szMolCoord, int i, char *szBuf, int buf_len)

static int	WriteOrigAtoms (CANON_GLOBALS pCG, int num_inp_atoms, inp_ATOM at, int i, char szBuf, int buf_len, STRUCT_DATA *sd)

static int	WriteOrigBonds (CANON_GLOBALS pCG, int num_inp_atoms, inp_ATOM at, int i, char szBuf, int buf_len, STRUCT_DATA *sd)

static void	GetSaveOptLetters (unsigned char save_opt_bits, char let1, char let2)

static int	OutputINCHI_VersionAndKind (INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, int bINChIOutputOptions, int is_beta, char pLF, char pTAB)

static int	OutputINCHI_MainLayerFormula (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, int num_components2[], int INCHI_basic_or_INCHI_reconnected, INCHI_OUT_CTL io, char pLF, char *pTAB)

static int	OutputINCHI_MainLayerConnections (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, int num_components2[], int INCHI_basic_or_INCHI_reconnected, INCHI_OUT_CTL io, char pLF, char *pTAB)

static int	OutputINCHI_MainLayerHydrogens (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, int num_components2[], int INCHI_basic_or_INCHI_reconnected, INCHI_OUT_CTL io, char pLF, char *pTAB)

static int	OutputINCHI_ChargeAndRemovedAddedProtonsLayers (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, INCHI_OUT_CTL io, char pLF, char pTAB)

static int	OutputINCHI_StereoLayer (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, INCHI_OUT_CTL io, char pLF, char pTAB)

static int	OutputINCHI_IsotopicLayer (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, int INCHI_basic_or_INCHI_reconnected, INCHI_OUT_CTL io, char pLF, char *pTAB)

static int	OutputINCHI_FixedHLayerWithSublayers (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, int INCHI_basic_or_INCHI_reconnected, INCHI_OUT_CTL io, char pLF, char pTAB, int then_goto_repeat)

static int	OutputINCHI_PolymerLayer (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, int INCHI_basic_or_INCHI_reconnected, ORIG_ATOM_DATA orig_inp_data, ORIG_STRUCT pOrigStruct, INCHI_OUT_CTL io, char pLF, char *pTAB)

static int	OutputINCHI_PolymerLayer_SingleUnit (OAD_PolymerUnit u, int bPolymers, int total_star_atoms, int n_used_stars, OAD_AtProps aprops, int cano_nums, ORIG_ATOM_DATA orig_inp_data, ORIG_STRUCT pOrigStruct, INCHI_IOS_STRING *strbuf)

static int	OutputAUXINFO_HeaderAndNormalization_type (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, int bINChIOutputOptions, int INCHI_basic_or_INCHI_reconnected, int num_components2[], INCHI_OUT_CTL io, char pLF, char *pTAB)

static int	OutputAUXINFO_OriginalNumbersAndEquivalenceClasses (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, int num_components2[], INCHI_OUT_CTL io, char pLF, char pTAB)

static int	OutputAUXINFO_TautomericGroupsEquivalence (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, INCHI_OUT_CTL io)

static int	OutputAUXINFO_Stereo (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, INCHI_OUT_CTL io, char pLF, char pTAB)

static int	OutputAUXINFO_IsotopicInfo (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, int INCHI_basic_or_INCHI_reconnected, INCHI_OUT_CTL io, char pLF, char *pTAB)

static int	OutputAUXINFO_ChargesRadicalsAndUnusualValences (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, INCHI_OUT_CTL io, char pLF, char pTAB)

static int	OutputAUXINFO_ReversibilityInfo (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, ORIG_STRUCT pOrigStruct, INCHI_OUT_CTL io, char pLF, char *pTAB)

static int	OutputAUXINFO_PolymerInfo (CANON_GLOBALS pCG, INCHI_IOSTREAM out_file, INCHI_IOS_STRING strbuf, ORIG_STRUCT pOrigStruct, INCHI_OUT_CTL io, char pLF, char *pTAB)

static int	InternallyGetCanoNumsAndComponentNums (CANON_GLOBALS pCG, INCHI_IOS_STRING strbuf, INCHI_OUT_CTL io, int nat, int cano_nums, int *compnt_nums)

static int	CountPseudoElementInFormula (const char pseudo, char s)

static int	IsBondAtomNumsLesser (int bond1, int bond2)

static void	inchi_sort_int_pair_ascending (int a, int b)

static void	MergeZzInStrHillFormulaComponent (char *s)

char *	szGetTag (const INCHI_TAG Tag, int nTag, int bTag, char szTag, int *bAlways)

int	OutputINChIPlainError (INCHI_IOSTREAM out_file, char pErrorText, int bError)

const char *	EquString (int EquVal)

int	OutputINChI2 (CANON_GLOBALS pCG, INCHI_IOS_STRING strbuf, INCHI_SORT pINChISortTautAndNonTaut2[][TAUT_NUM], int INCHI_basic_or_INCHI_reconnected, ORIG_ATOM_DATA orig_inp_data, ORIG_STRUCT pOrigStruct, INPUT_PARMS ip, int bDisconnectedCoord, int bOutputType, int bINChIOutputOptions, int num_components2[], int num_non_taut2[], int num_taut2[], INCHI_IOSTREAM output_file, INCHI_IOSTREAM log_file, int num_input_struct, int *pSortPrintINChIFlags, unsigned char save_opt_bits)

int	OutputINChI1 (CANON_GLOBALS pCG, INCHI_IOS_STRING strbuf, INCHI_SORT pINChISortTautAndNonTaut2[][TAUT_NUM], int INCHI_basic_or_INCHI_reconnected, ORIG_ATOM_DATA orig_inp_data, ORIG_STRUCT pOrigStruct, INPUT_PARMS ip, int bDisconnectedCoord, int bOutputType, int bINChIOutputOptions, int num_components2[], int num_non_taut2[], int num_taut2[], INCHI_IOSTREAM out_file, INCHI_IOSTREAM log_file, int num_input_struct, int *pSortPrintINChIFlags, unsigned char save_opt_bits)

int	OrigStruct_FillOut (CANON_GLOBALS pCG, ORIG_ATOM_DATA orig_inp_data, ORIG_STRUCT pOrigStruct, STRUCT_DATA sd)

void	OrigStruct_Free (ORIG_STRUCT *pOrigStruct)

void	set_line_separators (int bINChIOutputOptions, char pLF, char pTAB)

void	EditINCHI_HidePolymerZz (INCHI_IOSTREAM *out, int n_pzz, int n_zy)

int	MergeZzInHillFormula (INCHI_IOS_STRING *strbuf)

Variables
const char	sCompDelim [] = ";"

const char	sIdenticalValues [] = "*"

const char	x_space [] = " "

const char	x_inchi [] = INCHI_NAME

const char	x_inchi_ver [] = "version"

const char	x_curr_ver [] = INCHI_VERSION

const char	x_structure [] = "structure"

const char	x_number [] = "number"

const char	x_header [] = "id.name"

const char	x_value [] = "id.value"

const char	x_empty [] = ""

const char	x_type [] = "type"

const char	x_message [] = "message"

const char	x_text [] = "value"

const char	x_ferr [] = "fatal (aborted)"

const char	x_err [] = "error (no InChI)"

const char	x_warn [] = "warning"

const char	x_basic [] = "identifier"

const char	x_tautomeric [] = "mobile-H"

const char	x_reconnected [] = "reconnected"

const char	x_ver [] = "version"

const char	x_type_alpha [] = "alpha"

const char	x_type_numer [] = "numeric"

const char	x_type_predec [] = "sct"

const char	x_type_normal [] = "normal"

const char	x_type_short [] = "compressed"

const char	x_basic_layer [] = "basic"

const char	x_aux_basic [] = "identifier.auxiliary-info"

const char	x_aux_comm [] = "!-- This section is NOT a part of the identifier, it is not unique --"

const char	x_ign_uu_sp2 [] = "omit_undef_dbond"

const char	x_ign_uu_sp3 [] = "omit_undef_sp3"

const char	x_line_opening [] = "<"

const char	x_line_closing [] = "</"

const char	x_close_line [] = ">"

const char	x_abs [] = "1"

const char	x_rel [] = "2"

const char	x_rac [] = "3"

const INCHI_TAG	IdentLbl []

const INCHI_TAG	AuxLbl []

const int	MAX_TAG_NUM = inchi_max( (short) IL_MAX_ORD, (short) AL_MAX_ORD )

Macro Definition Documentation

◆ MIN_BOND_LENGTH

#define MIN_BOND_LENGTH (1.0e-6)

◆ NOT_YET_I2I_FOR_POLYMERS

#define NOT_YET_I2I_FOR_POLYMERS 40

◆ ORIG_STR_BUFLEN

#define ORIG_STR_BUFLEN (7*MAXVAL+2) /* > 7*MAXVAL+2 = 142 */

◆ OUT_NONTAUT

#define OUT_NONTAUT OUT_NN /* was OUT_NT until 2004-04-07 */

◆ SP

#define SP ( N ) (x_space+sizeof(x_space)-1-(N))

Typedef Documentation

◆ AUX_LBL_BIT

typedef enum tagAuxLblBit AUX_LBL_BIT

◆ AUX_LBL_ORD

typedef enum tagAuxLblOrd AUX_LBL_ORD

◆ IDENT_LBL_BIT

typedef enum tagIdentLblBit IDENT_LBL_BIT

◆ IDENT_LBL_ORD

typedef enum tagIdentLblOrd IDENT_LBL_ORD

◆ INCHI_TAG

typedef struct tagInchiTag INCHI_TAG

Enumeration Type Documentation

◆ tagAuxLblBit

enum tagAuxLblBit

Enumerator
AL_FIXH
AL_ISOT
AL_STER
AL_REVR
AL_VERS
AL_NORM
AL_ANBR
AL_AEQU
AL_GEQU
AL_SP3I
AL_SP3N
AL_CRV_
AL_ATMR
AL_BNDR
AL_XYZR
AL_FIXN
AL_ISON
AL_REC_

◆ tagAuxLblOrd

enum tagAuxLblOrd

Enumerator
AL_FIXH_ORD
AL_ISOT_ORD
AL_STER_ORD
AL_REVR_ORD
AL_VERS_ORD
AL_NORM_ORD
AL_ANBR_ORD
AL_AEQU_ORD
AL_GEQU_ORD
AL_SP3I_ORD
AL_SP3N_ORD
AL_CRV__ORD
AL_ATMR_ORD
AL_BNDR_ORD
AL_XYZR_ORD
AL_FIXN_ORD
AL_ISON_ORD
AL_REC__ORD
AL_MAX_ORD

◆ tagIdentLblBit

enum tagIdentLblBit

Enumerator
IL_FIXH
IL_ISOT
IL_STER
IL_VERS
IL_FML_
IL_CONN
IL_ALLH
IL_CHRG
IL_PROT
IL_DBND
IL_SP3S
IL_INVS
IL_TYPS
IL_ATMS
IL_XCGA
IL_FMLF
IL_HFIX
IL_TRNS
IL_REC_

◆ tagIdentLblOrd

enum tagIdentLblOrd

Enumerator
IL_FIXH_ORD
IL_ISOT_ORD
IL_STER_ORD
IL_VERS_ORD
IL_FML__ORD
IL_CONN_ORD
IL_ALLH_ORD
IL_CHRG_ORD
IL_PROT_ORD
IL_DBND_ORD
IL_SP3S_ORD
IL_INVS_ORD
IL_TYPS_ORD
IL_ATMS_ORD
IL_XCGA_ORD
IL_FMLF_ORD
IL_HFIX_ORD
IL_TRNS_ORD
IL_REC__ORD
IL_MAX_ORD

Function Documentation

◆ CleanOrigCoord()

int CleanOrigCoord	(	MOL_COORD	szCoord,
		int	delim
	)

static

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◆ CountPseudoElementInFormula()

int CountPseudoElementInFormula	(	const char *	pseudo,
		char *	s
	)

static

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◆ EditINCHI_HidePolymerZz()

void EditINCHI_HidePolymerZz	(	INCHI_IOSTREAM *	out,
		int	n_pzz,
		int	n_zy
	)

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◆ EquString()

const char * EquString ( int EquVal )

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◆ GetSaveOptLetters()

void GetSaveOptLetters	(	unsigned char	save_opt_bits,
		char *	let1,
		char *	let2
	)

static

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◆ inchi_sort_int_pair_ascending()

static void inchi_sort_int_pair_ascending	(	int *	a,
		int *	b
	)

static

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◆ InternallyGetCanoNumsAndComponentNums()

int InternallyGetCanoNumsAndComponentNums	(	CANON_GLOBALS *	pCG,
		INCHI_IOS_STRING *	strbuf,
		INCHI_OUT_CTL *	io,
		int	nat,
		int *	cano_nums,
		int *	compnt_nums
	)

static

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◆ IsBondAtomNumsLesser()

int IsBondAtomNumsLesser	(	int *	bond1,
		int *	bond2
	)

static

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◆ MergeZzInHillFormula()

int MergeZzInHillFormula ( INCHI_IOS_STRING * strbuf )

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◆ MergeZzInStrHillFormulaComponent()

void MergeZzInStrHillFormulaComponent ( char * s )

static

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◆ OrigStruct_FillOut()

int OrigStruct_FillOut	(	CANON_GLOBALS *	pCG,
		ORIG_ATOM_DATA *	orig_inp_data,
		ORIG_STRUCT *	pOrigStruct,
		STRUCT_DATA *	sd
	)

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◆ OrigStruct_Free()

void OrigStruct_Free ( ORIG_STRUCT * pOrigStruct )

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◆ OutputAUXINFO_ChargesRadicalsAndUnusualValences()

int OutputAUXINFO_ChargesRadicalsAndUnusualValences	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputAUXINFO_HeaderAndNormalization_type()

int OutputAUXINFO_HeaderAndNormalization_type	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		int	bINChIOutputOptions,
		int *	INCHI_basic_or_INCHI_reconnected,
		int	num_components2[],
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputAUXINFO_IsotopicInfo()

int OutputAUXINFO_IsotopicInfo	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		int *	INCHI_basic_or_INCHI_reconnected,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputAUXINFO_OriginalNumbersAndEquivalenceClasses()

int OutputAUXINFO_OriginalNumbersAndEquivalenceClasses	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		int	num_components2[],
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputAUXINFO_PolymerInfo()

int OutputAUXINFO_PolymerInfo	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		ORIG_STRUCT *	pOrigStruct,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputAUXINFO_ReversibilityInfo()

int OutputAUXINFO_ReversibilityInfo	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		ORIG_STRUCT *	pOrigStruct,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputAUXINFO_Stereo()

int OutputAUXINFO_Stereo	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputAUXINFO_TautomericGroupsEquivalence()

int OutputAUXINFO_TautomericGroupsEquivalence	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		INCHI_OUT_CTL *	io
	)

static

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◆ OutputINChI1()

int OutputINChI1	(	CANON_GLOBALS *	pCG,
		INCHI_IOS_STRING *	strbuf,
		INCHI_SORT *	pINChISortTautAndNonTaut2[][TAUT_NUM],
		int	INCHI_basic_or_INCHI_reconnected,
		ORIG_ATOM_DATA *	orig_inp_data,
		ORIG_STRUCT *	pOrigStruct,
		INPUT_PARMS *	ip,
		int	bDisconnectedCoord,
		int	bOutputType,
		int	bINChIOutputOptions,
		int	num_components2[],
		int	num_non_taut2[],
		int	num_taut2[],
		INCHI_IOSTREAM *	out_file,
		INCHI_IOSTREAM *	log_file,
		int	num_input_struct,
		int *	pSortPrintINChIFlags,
		unsigned char	save_opt_bits
	)

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◆ OutputINChI2()

int OutputINChI2	(	CANON_GLOBALS *	pCG,
		INCHI_IOS_STRING *	strbuf,
		INCHI_SORT *	pINChISortTautAndNonTaut2[][TAUT_NUM],
		int	INCHI_basic_or_INCHI_reconnected,
		ORIG_ATOM_DATA *	orig_inp_data,
		ORIG_STRUCT *	pOrigStruct,
		INPUT_PARMS *	ip,
		int	bDisconnectedCoord,
		int	bOutputType,
		int	bINChIOutputOptions,
		int	num_components2[],
		int	num_non_taut2[],
		int	num_taut2[],
		INCHI_IOSTREAM *	output_file,
		INCHI_IOSTREAM *	log_file,
		int	num_input_struct,
		int *	pSortPrintINChIFlags,
		unsigned char	save_opt_bits
	)

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◆ OutputINCHI_ChargeAndRemovedAddedProtonsLayers()

int OutputINCHI_ChargeAndRemovedAddedProtonsLayers	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputINCHI_FixedHLayerWithSublayers()

int OutputINCHI_FixedHLayerWithSublayers	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		int *	INCHI_basic_or_INCHI_reconnected,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB,
		int *	then_goto_repeat
	)

static

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◆ OutputINCHI_IsotopicLayer()

int OutputINCHI_IsotopicLayer	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		int *	INCHI_basic_or_INCHI_reconnected,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputINCHI_MainLayerConnections()

int OutputINCHI_MainLayerConnections	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		int	num_components2[],
		int *	INCHI_basic_or_INCHI_reconnected,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputINCHI_MainLayerFormula()

int OutputINCHI_MainLayerFormula	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		int	num_components2[],
		int *	INCHI_basic_or_INCHI_reconnected,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputINCHI_MainLayerHydrogens()

int OutputINCHI_MainLayerHydrogens	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		int	num_components2[],
		int *	INCHI_basic_or_INCHI_reconnected,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputINCHI_PolymerLayer()

static int OutputINCHI_PolymerLayer	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		int *	INCHI_basic_or_INCHI_reconnected,
		ORIG_ATOM_DATA *	orig_inp_data,
		ORIG_STRUCT *	pOrigStruct,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputINCHI_PolymerLayer_SingleUnit()

static int OutputINCHI_PolymerLayer_SingleUnit	(	OAD_PolymerUnit *	u,
		int	bPolymers,
		int	total_star_atoms,
		int *	n_used_stars,
		OAD_AtProps *	aprops,
		int *	cano_nums,
		ORIG_ATOM_DATA *	orig_inp_data,
		ORIG_STRUCT *	pOrigStruct,
		INCHI_IOS_STRING *	strbuf
	)

static

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◆ OutputINCHI_StereoLayer()

int OutputINCHI_StereoLayer	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		INCHI_OUT_CTL *	io,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputINCHI_VersionAndKind()

int OutputINCHI_VersionAndKind	(	INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		int	bINChIOutputOptions,
		int	is_beta,
		char *	pLF,
		char *	pTAB
	)

static

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◆ OutputINChIPlainError()

int OutputINChIPlainError	(	INCHI_IOSTREAM *	out_file,
		char *	pErrorText,
		int	bError
	)

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◆ set_line_separators()

void set_line_separators	(	int	bINChIOutputOptions,
		char **	pLF,
		char **	pTAB
	)

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◆ str_LineEnd()

int str_LineEnd	(	const char *	tag,
		int *	bOverflow,
		INCHI_IOS_STRING *	buf,
		int	ind,
		int	bPlainTextTags
	)

static

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◆ szGetTag()

char * szGetTag	(	const INCHI_TAG *	Tag,
		int	nTag,
		int	bTag,
		char *	szTag,
		int *	bAlways
	)

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◆ WriteOrigAtoms()

int WriteOrigAtoms	(	CANON_GLOBALS *	pCG,
		int	num_inp_atoms,
		inp_ATOM *	at,
		int *	i,
		char *	szBuf,
		int	buf_len,
		STRUCT_DATA *	sd
	)

static

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◆ WriteOrigBonds()

int WriteOrigBonds	(	CANON_GLOBALS *	pCG,
		int	num_inp_atoms,
		inp_ATOM *	at,
		int *	i,
		char *	szBuf,
		int	buf_len,
		STRUCT_DATA *	sd
	)

static

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◆ WriteOrigCoord()

int WriteOrigCoord	(	int	num_inp_atoms,
		MOL_COORD *	szMolCoord,
		int *	i,
		char *	szBuf,
		int	buf_len
	)

static

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Variable Documentation

◆ AuxLbl

const INCHI_TAG AuxLbl[]

Initial value:

=
{
 
        { "/",     "fixed_H",                "fixed-H",             0 }, 
        { "/",     "isotopic",               "isotopic",            0 }, 
        { "/",     "abs_stereo_inverted",    "stereo.abs.inverted", 0 }, 
        { "/",     "reversibility",          "reversibility",       0 }, 
    
        { "",      "version",                "version",             1 },
        { "/",     "normalization_type",     "norm-type",           1 },
        { "/N:",   "original_atom_numbers",  "atom.orig-nbr",       1 },
        { "/E:",   "atom_equivalence",       "atom.equivalence",    0 },
        { "/gE:",  "group_equivalence",      "group.equivalence",   0 },
    
        { "/it:",  "sp3",                    "sp3",                 0 },
        { "/iN:",  "original_atom_numbers",  "atom.orig-nbr",       0 },
 
        { "/CRV:", "charge_radical_valence", "charges-rad-val",     0 },
    
        { "/rA:",  "atoms",                  "atoms",               0 },
        { "/rB:",  "bonds",                  "bonds",               0 },
        { "/rC:",  "xyz",                    "xyz",                 0 },
    
        { "/F:",   "original_atom_numbers",  "atom.orig-nbr",       1 },
    
        { "/I:",   "original_atom_numbers",  "atom.orig-nbr",       1 },
 
        { "/R:",  "reconnected bond(s) to metal(s) part",  "",      1 }
}

◆ IdentLbl

const INCHI_TAG IdentLbl[]

Initial value:

=
{
                                                                  
        { "/",   "fixed_H",        "fixed-H",        0 }, 
        { "/",   "isotopic",       "isotopic",       0 }, 
        { "/",   "stereo",         "stereo",         0 }, 
                                                                       
                                                                           { "" ,   "version",        "version",        1 },
                                                                           { "/",   "formula",        "formula",        1 }, 
                                                                           { "/c",  "connections",    "connections",    1 },
                                                                           { "/h",  "H_atoms",        "H",              1 },
                                                                           { "/q",  "charge",         "charge",         1 },
                                                                           { "/p",  "protons",        "protons",        0 },
                                                                                                                                           
                                                                                                                                               { "/b",  "dbond",          "dbond",          0 },
                                                                                                                                               { "/t",  "sp3",            "sp3",            0 },
                                                                                                                                               { "/m",  "sp3:inverted",   "abs.inverted",   0 }, 
                                                                                                                                               { "/s",  "type (1=abs, 2=rel, 3=rac)", "type",           0 }, 
                                                                                                                                                                                                               
                                                                                                                                                                                                                   { "/i",  "atoms",          "atoms",          1 },
                                                                                                                                                                                                                                                                                   
                                                                                                                                                                                                                                                                                       { "/h",  "exchangeable_H", "H-isotopic",     1 },
                                                                                                                                                                                                                                                                                                                                                       
                                                                                                                                                                                                                                                                                                                                                           { "/f",  "formula",        "formula",        1 }, 
                                                                                                                                                                                                                                                                                                                                                           { "/h",  "H_fixed" ,       "H-fixed" ,       1 }, 
                                                                                                                                                                                                                                                                                                                                                           { "/o",  "transposition",  "transposition",  0 }, 
                                                                                                                                                                                                                                                                                                                                                           { "/r",  "reconnected bond(s) to metal(s) formula",  "formula",  0 }
}

◆ MAX_TAG_NUM

const int MAX_TAG_NUM = inchi_max( (short) IL_MAX_ORD, (short) AL_MAX_ORD )

◆ sCompDelim

const char sCompDelim[] = ";"

◆ sIdenticalValues

const char sIdenticalValues[] = "*"

◆ x_abs

const char x_abs[] = "1"

◆ x_aux_basic

const char x_aux_basic[] = "identifier.auxiliary-info"

◆ x_aux_comm

const char x_aux_comm[] = "!-- This section is NOT a part of the identifier, it is not unique --"

◆ x_basic

const char x_basic[] = "identifier"

◆ x_basic_layer

const char x_basic_layer[] = "basic"

◆ x_close_line

const char x_close_line[] = ">"

◆ x_curr_ver

const char x_curr_ver[] = INCHI_VERSION

◆ x_empty

const char x_empty[] = ""

◆ x_err

const char x_err[] = "error (no InChI)"

◆ x_ferr

const char x_ferr[] = "fatal (aborted)"

◆ x_header

const char x_header[] = "id.name"

◆ x_ign_uu_sp2

const char x_ign_uu_sp2[] = "omit_undef_dbond"

◆ x_ign_uu_sp3

const char x_ign_uu_sp3[] = "omit_undef_sp3"

◆ x_inchi

const char x_inchi[] = INCHI_NAME

◆ x_inchi_ver

const char x_inchi_ver[] = "version"

◆ x_line_closing

const char x_line_closing[] = "</"

◆ x_line_opening

const char x_line_opening[] = "<"

◆ x_message

const char x_message[] = "message"

◆ x_number

const char x_number[] = "number"

◆ x_rac

const char x_rac[] = "3"

◆ x_reconnected

const char x_reconnected[] = "reconnected"

◆ x_rel

const char x_rel[] = "2"

◆ x_space

const char x_space[] = " "

◆ x_structure

const char x_structure[] = "structure"

◆ x_tautomeric

const char x_tautomeric[] = "mobile-H"

◆ x_text

const char x_text[] = "value"

◆ x_type

const char x_type[] = "type"

◆ x_type_alpha

const char x_type_alpha[] = "alpha"

◆ x_type_normal

const char x_type_normal[] = "normal"

◆ x_type_numer

const char x_type_numer[] = "numeric"

◆ x_type_predec

const char x_type_predec[] = "sct"

◆ x_type_short

const char x_type_short[] = "compressed"

◆ x_value

const char x_value[] = "id.value"

◆ x_ver

const char x_ver[] = "version"

◆ x_warn

const char x_warn[] = "warning"

Data Structures

Macros

Typedefs

Enumerations

Functions

Variables

Macro Definition Documentation

◆ MIN_BOND_LENGTH

◆ NOT_YET_I2I_FOR_POLYMERS

◆ ORIG_STR_BUFLEN

◆ OUT_NONTAUT

◆ SP

Typedef Documentation

◆ AUX_LBL_BIT

◆ AUX_LBL_ORD

◆ IDENT_LBL_BIT

◆ IDENT_LBL_ORD

◆ INCHI_TAG

Enumeration Type Documentation

◆ tagAuxLblBit

◆ tagAuxLblOrd

◆ tagIdentLblBit

◆ tagIdentLblOrd

Function Documentation

◆ CleanOrigCoord()

◆ CountPseudoElementInFormula()

◆ EditINCHI_HidePolymerZz()

◆ EquString()

◆ GetSaveOptLetters()

◆ inchi_sort_int_pair_ascending()

◆ InternallyGetCanoNumsAndComponentNums()

◆ IsBondAtomNumsLesser()

◆ MergeZzInHillFormula()

◆ MergeZzInStrHillFormulaComponent()

◆ OrigStruct_FillOut()

◆ OrigStruct_Free()

◆ OutputAUXINFO_ChargesRadicalsAndUnusualValences()

◆ OutputAUXINFO_HeaderAndNormalization_type()

◆ OutputAUXINFO_IsotopicInfo()

◆ OutputAUXINFO_OriginalNumbersAndEquivalenceClasses()

◆ OutputAUXINFO_PolymerInfo()

◆ OutputAUXINFO_ReversibilityInfo()

◆ OutputAUXINFO_Stereo()

◆ OutputAUXINFO_TautomericGroupsEquivalence()

◆ OutputINChI1()

◆ OutputINChI2()

◆ OutputINCHI_ChargeAndRemovedAddedProtonsLayers()

◆ OutputINCHI_FixedHLayerWithSublayers()

◆ OutputINCHI_IsotopicLayer()

◆ OutputINCHI_MainLayerConnections()

◆ OutputINCHI_MainLayerFormula()

◆ OutputINCHI_MainLayerHydrogens()

◆ OutputINCHI_PolymerLayer()

◆ OutputINCHI_PolymerLayer_SingleUnit()

◆ OutputINCHI_StereoLayer()

◆ OutputINCHI_VersionAndKind()

◆ OutputINChIPlainError()

◆ set_line_separators()

◆ str_LineEnd()

◆ szGetTag()

◆ WriteOrigAtoms()

◆ WriteOrigBonds()

◆ WriteOrigCoord()

Variable Documentation

◆ AuxLbl

◆ IdentLbl

◆ MAX_TAG_NUM

◆ sCompDelim

◆ sIdenticalValues

◆ x_abs

◆ x_aux_basic

◆ x_aux_comm

◆ x_basic

◆ x_basic_layer

◆ x_close_line

◆ x_curr_ver

◆ x_empty

◆ x_err

◆ x_ferr

◆ x_header