strutil.h File Reference

#include "inpdef.h"
#include "ichi.h"

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Data Structures
struct	tagInChICompareResults
struct	subgraf_edge
struct	subgraf
struct	subgraf_pathfinder

Macros
#define	IDIFF_SB   (IDIF_SB_PARITY | IDIF_SB_EXTRA_UNDF | IDIF_SB_EXTRA | IDIF_SB_MISS_UNDF | IDIF_SB_MISS)
#define	IDIFF_SC   (IDIF_SC_PARITY | IDIF_SC_EXTRA_UNDF | IDIF_SC_EXTRA | IDIF_SC_MISS_UNDF | IDIF_SC_MISS)
#define	IDIFF_CONSTIT
#define	IDIFF_STEREO
#define	ICR_MAX_ENDP_IN1_ONLY   32
#define	ICR_MAX_ENDP_IN2_ONLY   32
#define	ICR_MAX_DIFF_FIXED_H   32
#define	ICR_MAX_SB_IN1_ONLY   32
#define	ICR_MAX_SB_IN2_ONLY   32
#define	ICR_MAX_SC_IN1_ONLY   32
#define	ICR_MAX_SC_IN2_ONLY   32
#define	ICR_MAX_SB_UNDF   32
#define	ICR_MAX_SC_UNDF   32
#define	EQL_EXISTS   1
#define	EQL_SP3   2
#define	EQL_SP3_INV   4
#define	EQL_SP2   8
#define	EQL_EQU   0
#define	EQL_EQU_TG   1
#define	EQL_EQU_ISO   2
#define	EQL_NUM   0
#define	EQL_NUM_INV   1
#define	EQL_NUM_ISO   2
#define	FLAG_SORT_PRINT_TRANSPOS_BAS   1 /* transposition in the main InChI layer */
#define	FLAG_SORT_PRINT_TRANSPOS_REC   2 /* transposition in the reconnected InChI layer */
#define	FLAG_SORT_PRINT_NO_NFIX_H_BAS   4 /* no fixed H non-isotopic in the main InChI layer */
#define	FLAG_SORT_PRINT_NO_NFIX_H_REC   8 /* no fixed H non-isotopic in the reconnected InChI layer */
#define	FLAG_SORT_PRINT_NO_IFIX_H_BAS   16 /* no fixed H isotopic in the main InChI layer */
#define	FLAG_SORT_PRINT_NO_IFIX_H_REC   32 /* no fixed H isotopic in the the reconnected InChI layer */
#define	FLAG_SORT_PRINT_ReChI_PREFIX   64 /* Output ReChI instead of InChI */
#define	SDF_LBL_VAL(L, V)   ((L)&&(L)[0])?gsSpace:gsEmpty, ((L)&&(L)[0])?L:gsEmpty, ((L)&&(L)[0])? (((V)&&(V)[0])?gsEqual:gsSpace):gsEmpty, ((V)&&(V)[0])?V:((L)&&(L)[0])?gsMissing:gsEmpty

Typedefs
typedef enum tagInchiDiffBits	IDIF
typedef struct tagInChICompareResults	ICR
typedef enum tagDiffINChISegments	DIF_SEGMENTS
typedef enum tagDiffINChILayers	DIF_LAYERS
typedef enum tagMarkDiff	DIF_VALUES
typedef enum tagINChISegmAction	INCHI_SEGM_ACTION
typedef struct subgraf_edge	subgraf_edge
typedef struct subgraf	subgraf
typedef struct subgraf_pathfinder	subgraf_pathfinder

Enumerations
enum	tagInchiDiffBits {   IDIF_PROBLEM = 0x00000001 , IDIF_NUM_AT = 0x00000001 , IDIF_ATOMS = 0x00000001 , IDIF_NUM_EL = 0x00000001 ,   IDIF_CON_LEN = 0x00000001 , IDIF_CON_TBL = 0x00000001 , IDIF_POSITION_H = 0x00000002 , IDIF_MORE_FH = 0x00000004 ,   IDIF_LESS_FH = 0x00000008 , IDIF_MORE_H = 0x00000010 , IDIF_LESS_H = 0x00000020 , IDIF_NO_TAUT = 0x00000040 ,   IDIF_WRONG_TAUT = 0x00000080 , IDIF_SINGLE_TG = 0x00000100 , IDIF_MULTIPLE_TG = 0x00000200 , IDIF_NUM_TG = 0x00000400 ,   IDIF_EXTRA_TG_ENDP = 0x00000800 , IDIF_MISS_TG_ENDP = 0x00001000 , IDIF_DIFF_TG_ENDP = 0x00002000 , IDIF_TG = 0x00004000 ,   IDIF_NUM_ISO_AT = 0x00008000 , IDIF_ISO_AT = 0x00010000 , IDIF_CHARGE = 0x00020000 , IDIF_REM_PROT = 0x00040000 ,   IDIF_REM_ISO_H = 0x00080000 , IDIF_SC_INV = 0x00100000 , IDIF_SC_PARITY = 0x00200000 , IDIF_SC_EXTRA_UNDF = 0x00400000 ,   IDIF_SC_EXTRA = 0x00800000 , IDIF_SC_MISS_UNDF = 0x01000000 , IDIF_SC_MISS = 0x02000000 , IDIF_SB_PARITY = 0x04000000 ,   IDIF_SB_EXTRA_UNDF = 0x08000000 , IDIF_SB_EXTRA = 0x10000000 , IDIF_SB_MISS_UNDF = 0x20000000 , IDIF_SB_MISS = 0x40000000 }
enum	tagDiffINChISegments {   DIFS_f_FORMULA , DIFS_c_CONNECT , DIFS_h_H_ATOMS , DIFS_q_CHARGE ,   DIFS_p_PROTONS , DIFS_b_SBONDS , DIFS_t_SATOMS , DIFS_m_SP3INV ,   DIFS_s_STYPE , DIFS_i_IATOMS , DIFS_o_TRANSP , DIFS_idf_LENGTH ,   DIFS_LENGTH = DIFS_idf_LENGTH }
enum	tagDiffINChILayers {   DIFL_M , DIFL_MI , DIFL_F , DIFL_FI ,   DIFL_LENGTH }
enum	tagMarkDiff {   DIFV_BOTH_EMPTY = 0 , DIFV_EQL2PRECED = 1 , DIFV_NEQ2PRECED = 2 , DIFV_IS_EMPTY = 4 ,   DIFV_FI_EQ_MI = 8 , DIFV_OUTPUT_EMPTY_T = ( DIFV_IS_EMPTY ) , DIFV_OUTPUT_EMPTY_F = ( DIFV_EQL2PRECED | DIFV_NEQ2PRECED | DIFV_FI_EQ_MI ) , DIFV_OUTPUT_OMIT_F = ( DIFV_NEQ2PRECED | DIFV_IS_EMPTY ) ,   DIFV_OUTPUT_FILL_T = ( DIFV_EQL2PRECED | DIFV_NEQ2PRECED | DIFV_FI_EQ_MI ) }
enum	tagINChISegmAction { INCHI_SEGM_OMIT = 0 , INCHI_SEGM_FILL = 1 , INCHI_SEGM_EMPTY = 2 }

Functions
int	ExtractConnectedComponent (inp_ATOM *at, int num_at, int component_number, inp_ATOM *component_at)
int	SetConnectedComponentNumber (inp_ATOM *at, int num_at, int component_number)
INChI *	Alloc_INChI (inp_ATOM *at, int num_at, int *found_num_bonds, int *found_num_isotopic, int nAllocMode)
int	Free_INChI (INChI **ppINChI)
int	Free_INChI_Members (INChI *pINChI)
int	Free_INChI_Stereo (INChI_Stereo *pINChI_Stereo)
INChI_Aux *	Alloc_INChI_Aux (int num_at, int num_isotopic_atoms, int nAllocMode, int bOrigData)
int	Free_INChI_Aux (INChI_Aux **ppINChI_Aux)
int	Create_INChI (struct tagCANON_GLOBALS *pCG, struct tagINCHI_CLOCK *ic, INPUT_PARMS *ip, INChI **ppINChI, INChI_Aux **ppINChI_Aux, ORIG_ATOM_DATA *orig_inp_data, inp_ATOM *inp_at, INP_ATOM_DATA *inp_norm_data[2], int num_inp_at, INCHI_MODE nUserMode, INCHI_MODE *pbTautFlags, INCHI_MODE *pbTautFlagsDone, struct tagInchiTime *ulMaxTime, struct tagTautomerGroupsInfo *ti_out, char *pStrErrStruct)
int	FillOutInfAtom (struct tagCANON_GLOBALS *pCG, inp_ATOM *norm_at, INF_ATOM_DATA *inf_norm_at_data, int init_num_at, int num_removed_H, int bAdd_DT_to_num_H, int nNumRemovedProtons, NUM_H *nNumRemovedProtonsIsotopic, int bIsotopic, INChI *pINChI, INChI_Aux *pINChI_Aux, int bAbcNumbers, INCHI_MODE nMode)
int	FillOutCompositeCanonInfAtom (struct tagCANON_GLOBALS *pCG, COMP_ATOM_DATA *composite_norm_data, INF_ATOM_DATA *inf_norm_at_data, int bIsotopic, int bTautomeric, PINChI2 *pINChI2, PINChI_Aux2 *pINChI_Aux2, int bAbcNumbers, INCHI_MODE nMode)
char *	AllocateAndFillHillFormula (INChI *pINChI)
INCHI_MODE	CompareReversedINChI2 (INChI *i1, INChI *i2, INChI_Aux *a1, INChI_Aux *a2, ICR *picr, int *err)
int	CompareIcr (ICR *picr1, ICR *picr2, INCHI_MODE *pin1, INCHI_MODE *pin2, INCHI_MODE mask)
int	CompareReversedINChI (INChI *i1, INChI *i2, INChI_Aux *a1, INChI_Aux *a2)
const char *	CompareReversedInchiMsg (int code)
int	Eql_INChI_Stereo (INChI_Stereo *s1, int eql1, INChI_Stereo *s2, int eql2, int bRelRac)
int	Eql_INChI_Isotopic (INChI *i1, INChI *i2)
int	Eql_INChI_Aux_Equ (INChI_Aux *a1, int eql1, INChI_Aux *a2, int eql2)
int	Eql_INChI_Aux_Num (INChI_Aux *a1, int eql1, INChI_Aux *a2, int eql2)
int	bHasEquString (AT_NUMB *LinearCT, int nLenCT)
int	CompINChINonTaut2 (const void *p1, const void *p2)
int	CompINChITaut2 (const void *p1, const void *p2)
int	CompINChI2 (const INCHI_SORT *p1, const INCHI_SORT *p2, int bTaut, int bCompareIsotopic)
int	CompINChITautVsNonTaut (const INCHI_SORT *p1, const INCHI_SORT *p2, int bCompareIsotopic)
int	CompINChILayers (const INCHI_SORT *p1, const INCHI_SORT *p2, char sDifSegs[][DIFS_LENGTH], int bFixTranspChargeBug)
int	MarkUnusedAndEmptyLayers (char sDifSegs[][DIFS_LENGTH])
int	INChI_SegmentAction (char cDifSegs)
int	OutputINChI1 (struct tagCANON_GLOBALS *pCG, INCHI_IOS_STRING *strbuf, INCHI_SORT *pINChISortTautAndNonTaut2[][TAUT_NUM], int iINChI, 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	OutputINChI2 (struct tagCANON_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	SaveEquComponentsInfoAndSortOrder (int iINChI, INCHI_SORT *pINChISort[TAUT_NUM], int *num_components, ORIG_ATOM_DATA *orig_inp_data, ORIG_ATOM_DATA *prep_inp_data, COMP_ATOM_DATA composite_norm_data[TAUT_NUM+1], int bCompareComponents)
int	OutputINChIPlainError (INCHI_IOSTREAM *out_file, char *pErrorText, int bError)
int	GetInpStructErrorType (INPUT_PARMS *ip, int err, char *pStrErrStruct, int num_inp_atoms)
int	ProcessStructError (INCHI_IOSTREAM *out_file, INCHI_IOSTREAM *log_file, char *pStrErrStruct, int nErrorType, long num_inp, INPUT_PARMS *ip)
int	bNumHeterAtomHasIsotopicH (inp_ATOM *atom, int num_atoms)
int	WriteToSDfile (const INP_ATOM_DATA *inp_at_data, INCHI_IOSTREAM *fcb, const char *name, const char *comment, const char *szLabel, const char *szValue)
int	bIsMetalSalt (inp_ATOM *at, int i)
int	bIsSameBond (int a1, int a2, int b1, int b2)
int	imat_new (int m, int n, int ***a)
void	imat_free (int m, int **a)
subgraf *	subgraf_new (ORIG_ATOM_DATA *orig_inp_data, int nnodes, int *nodes)
void	subgraf_free (subgraf *sg)
void	subgraf_debug_trace (subgraf *sg)
subgraf_pathfinder *	subgraf_pathfinder_new (subgraf *sg, ORIG_ATOM_DATA *orig_inp_data, int start, int end)
void	subgraf_pathfinder_free (subgraf_pathfinder *spf)
void	subgraf_pathfinder_run (subgraf_pathfinder *spf, int nforbidden, int *forbidden_orig, int *nbonds, int **bonds, int *natoms, int *atoms)
int	subgraf_pathfinder_collect_all (subgraf_pathfinder *spf, int nforbidden, int *forbidden, int *atnums)
void	CompAtomData_GetNumMapping (COMP_ATOM_DATA *adata, int *orig_num, int *curr_num)

Variables
const char	gsMissing []
const char	gsEmpty []
const char	gsSpace []
const char	gsEqual []

Macro Definition Documentation

EQL_EQU

#define EQL_EQU   0

EQL_EQU_ISO

#define EQL_EQU_ISO   2

EQL_EQU_TG

#define EQL_EQU_TG   1

EQL_EXISTS

#define EQL_EXISTS   1

EQL_NUM

#define EQL_NUM   0

EQL_NUM_INV

#define EQL_NUM_INV   1

EQL_NUM_ISO

#define EQL_NUM_ISO   2

EQL_SP2

#define EQL_SP2   8

EQL_SP3

#define EQL_SP3   2

EQL_SP3_INV

#define EQL_SP3_INV   4

FLAG_SORT_PRINT_NO_IFIX_H_BAS

#define FLAG_SORT_PRINT_NO_IFIX_H_BAS   16 /* no fixed H isotopic in the main InChI layer */

FLAG_SORT_PRINT_NO_IFIX_H_REC

#define FLAG_SORT_PRINT_NO_IFIX_H_REC   32 /* no fixed H isotopic in the the reconnected InChI layer */

FLAG_SORT_PRINT_NO_NFIX_H_BAS

#define FLAG_SORT_PRINT_NO_NFIX_H_BAS   4 /* no fixed H non-isotopic in the main InChI layer */

FLAG_SORT_PRINT_NO_NFIX_H_REC

#define FLAG_SORT_PRINT_NO_NFIX_H_REC   8 /* no fixed H non-isotopic in the reconnected InChI layer */

FLAG_SORT_PRINT_ReChI_PREFIX

#define FLAG_SORT_PRINT_ReChI_PREFIX   64 /* Output ReChI instead of InChI */

FLAG_SORT_PRINT_TRANSPOS_BAS

#define FLAG_SORT_PRINT_TRANSPOS_BAS   1 /* transposition in the main InChI layer */

FLAG_SORT_PRINT_TRANSPOS_REC

#define FLAG_SORT_PRINT_TRANSPOS_REC   2 /* transposition in the reconnected InChI layer */

ICR_MAX_DIFF_FIXED_H

#define ICR_MAX_DIFF_FIXED_H   32

ICR_MAX_ENDP_IN1_ONLY

#define ICR_MAX_ENDP_IN1_ONLY   32

ICR_MAX_ENDP_IN2_ONLY

#define ICR_MAX_ENDP_IN2_ONLY   32

ICR_MAX_SB_IN1_ONLY

#define ICR_MAX_SB_IN1_ONLY   32

ICR_MAX_SB_IN2_ONLY

#define ICR_MAX_SB_IN2_ONLY   32

ICR_MAX_SB_UNDF

#define ICR_MAX_SB_UNDF   32

ICR_MAX_SC_IN1_ONLY

#define ICR_MAX_SC_IN1_ONLY   32

ICR_MAX_SC_IN2_ONLY

#define ICR_MAX_SC_IN2_ONLY   32

ICR_MAX_SC_UNDF

#define ICR_MAX_SC_UNDF   32

IDIFF_CONSTIT

#define IDIFF_CONSTIT

Value:

                       (IDIF_POSITION_H | IDIF_MORE_FH | IDIF_LESS_FH | IDIF_MORE_H | IDIF_LESS_H |\
                       IDIF_NO_TAUT | IDIF_WRONG_TAUT | IDIF_SINGLE_TG | IDIF_MULTIPLE_TG | \
                       IDIF_NUM_TG | IDIF_EXTRA_TG_ENDP | IDIF_MISS_TG_ENDP | IDIF_TG | \
                       IDIF_NUM_ISO_AT | IDIF_ISO_AT | IDIF_CHARGE | IDIF_REM_PROT | IDIF_REM_ISO_H |\
                       IDIF_DIFF_TG_ENDP)

IDIFF_SB

#define IDIFF_SB   (IDIF_SB_PARITY | IDIF_SB_EXTRA_UNDF | IDIF_SB_EXTRA | IDIF_SB_MISS_UNDF | IDIF_SB_MISS)

IDIFF_SC

#define IDIFF_SC   (IDIF_SC_PARITY | IDIF_SC_EXTRA_UNDF | IDIF_SC_EXTRA | IDIF_SC_MISS_UNDF | IDIF_SC_MISS)

IDIFF_STEREO

#define IDIFF_STEREO

Value:

                       (IDIF_SC_INV | IDIF_SC_PARITY | IDIF_SC_EXTRA_UNDF | IDIF_SC_EXTRA | \
                       IDIF_SC_MISS_UNDF | IDIF_SC_MISS | IDIF_SB_PARITY | IDIF_SB_EXTRA_UNDF |\
                       IDIF_SB_EXTRA | IDIF_SB_MISS_UNDF | IDIF_SB_MISS)

SDF_LBL_VAL

#define SDF_LBL_VAL	(		L,
			V
	)		((L)&&(L)[0])?gsSpace:gsEmpty, ((L)&&(L)[0])?L:gsEmpty, ((L)&&(L)[0])? (((V)&&(V)[0])?gsEqual:gsSpace):gsEmpty, ((V)&&(V)[0])?V:((L)&&(L)[0])?gsMissing:gsEmpty

Typedef Documentation

DIF_LAYERS

typedef enum tagDiffINChILayers DIF_LAYERS

DIF_SEGMENTS

typedef enum tagDiffINChISegments DIF_SEGMENTS

DIF_VALUES

typedef enum tagMarkDiff DIF_VALUES

ICR

typedef struct tagInChICompareResults ICR

IDIF

typedef enum tagInchiDiffBits IDIF

INCHI_SEGM_ACTION

typedef enum tagINChISegmAction INCHI_SEGM_ACTION

subgraf

typedef struct subgraf subgraf

subgraf_edge

typedef struct subgraf_edge subgraf_edge

subgraf_pathfinder

typedef struct subgraf_pathfinder subgraf_pathfinder

Enumeration Type Documentation

tagDiffINChILayers

enum tagDiffINChILayers

Enumerator
DIFL_M
DIFL_MI
DIFL_F
DIFL_FI
DIFL_LENGTH

tagDiffINChISegments

enum tagDiffINChISegments

Enumerator
DIFS_f_FORMULA
DIFS_c_CONNECT
DIFS_h_H_ATOMS
DIFS_q_CHARGE
DIFS_p_PROTONS
DIFS_b_SBONDS
DIFS_t_SATOMS
DIFS_m_SP3INV
DIFS_s_STYPE
DIFS_i_IATOMS
DIFS_o_TRANSP
DIFS_idf_LENGTH
DIFS_LENGTH

tagInchiDiffBits

enum tagInchiDiffBits

Enumerator
IDIF_PROBLEM
IDIF_NUM_AT
IDIF_ATOMS
IDIF_NUM_EL
IDIF_CON_LEN
IDIF_CON_TBL
IDIF_POSITION_H
IDIF_MORE_FH
IDIF_LESS_FH
IDIF_MORE_H
IDIF_LESS_H
IDIF_NO_TAUT
IDIF_WRONG_TAUT
IDIF_SINGLE_TG
IDIF_MULTIPLE_TG
IDIF_NUM_TG
IDIF_EXTRA_TG_ENDP
IDIF_MISS_TG_ENDP
IDIF_DIFF_TG_ENDP
IDIF_TG
IDIF_NUM_ISO_AT
IDIF_ISO_AT
IDIF_CHARGE
IDIF_REM_PROT
IDIF_REM_ISO_H
IDIF_SC_INV
IDIF_SC_PARITY
IDIF_SC_EXTRA_UNDF
IDIF_SC_EXTRA
IDIF_SC_MISS_UNDF
IDIF_SC_MISS
IDIF_SB_PARITY
IDIF_SB_EXTRA_UNDF
IDIF_SB_EXTRA
IDIF_SB_MISS_UNDF
IDIF_SB_MISS

tagINChISegmAction

enum tagINChISegmAction

Enumerator
INCHI_SEGM_OMIT
INCHI_SEGM_FILL
INCHI_SEGM_EMPTY

tagMarkDiff

enum tagMarkDiff

Enumerator
DIFV_BOTH_EMPTY
DIFV_EQL2PRECED
DIFV_NEQ2PRECED
DIFV_IS_EMPTY
DIFV_FI_EQ_MI
DIFV_OUTPUT_EMPTY_T
DIFV_OUTPUT_EMPTY_F
DIFV_OUTPUT_OMIT_F
DIFV_OUTPUT_FILL_T

Function Documentation

Alloc_INChI()

INChI * Alloc_INChI	(	inp_ATOM *	at,
		int	num_at,
		int *	found_num_bonds,
		int *	found_num_isotopic,
		int	nAllocMode
	)

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Alloc_INChI_Aux()

INChI_Aux * Alloc_INChI_Aux	(	int	num_at,
		int	num_isotopic_atoms,
		int	nAllocMode,
		int	bOrigData
	)

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AllocateAndFillHillFormula()

char * AllocateAndFillHillFormula

(

INChI *

pINChI

)

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bHasEquString()

int bHasEquString	(	AT_NUMB *	LinearCT,
		int	nLenCT
	)

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bIsMetalSalt()

int bIsMetalSalt	(	inp_ATOM *	at,
		int	i
	)

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bIsSameBond()

int bIsSameBond	(	int	a1,
		int	a2,
		int	b1,
		int	b2
	)

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bNumHeterAtomHasIsotopicH()

int bNumHeterAtomHasIsotopicH	(	inp_ATOM *	atom,
		int	num_atoms
	)

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CompareIcr()

int CompareIcr	(	ICR *	picr1,
		ICR *	picr2,
		INCHI_MODE *	pin1,
		INCHI_MODE *	pin2,
		INCHI_MODE	mask
	)

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CompareReversedINChI()

int CompareReversedINChI	(	INChI *	i1,
		INChI *	i2,
		INChI_Aux *	a1,
		INChI_Aux *	a2
	)

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CompareReversedINChI2()

INCHI_MODE CompareReversedINChI2	(	INChI *	i1,
		INChI *	i2,
		INChI_Aux *	a1,
		INChI_Aux *	a2,
		ICR *	picr,
		int *	err
	)

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CompareReversedInchiMsg()

const char * CompareReversedInchiMsg

(

int

code

)

CompAtomData_GetNumMapping()

void CompAtomData_GetNumMapping	(	COMP_ATOM_DATA *	adata,
		int *	orig_num,
		int *	curr_num
	)

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CompINChI2()

int CompINChI2	(	const INCHI_SORT *	p1,
		const INCHI_SORT *	p2,
		int	bTaut,
		int	bCompareIsotopic
	)

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CompINChILayers()

int CompINChILayers	(	const INCHI_SORT *	p1,
		const INCHI_SORT *	p2,
		char	sDifSegs[][DIFS_LENGTH],
		int	bFixTranspChargeBug
	)

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CompINChINonTaut2()

int CompINChINonTaut2	(	const void *	p1,
		const void *	p2
	)

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CompINChITaut2()

int CompINChITaut2	(	const void *	p1,
		const void *	p2
	)

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CompINChITautVsNonTaut()

int CompINChITautVsNonTaut	(	const INCHI_SORT *	p1,
		const INCHI_SORT *	p2,
		int	bCompareIsotopic
	)

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Create_INChI()

int Create_INChI	(	struct tagCANON_GLOBALS *	pCG,
		struct tagINCHI_CLOCK *	ic,
		INPUT_PARMS *	ip,
		INChI **	ppINChI,
		INChI_Aux **	ppINChI_Aux,
		ORIG_ATOM_DATA *	orig_inp_data,
		inp_ATOM *	inp_at,
		INP_ATOM_DATA *	inp_norm_data[2],
		int	num_inp_at,
		INCHI_MODE	nUserMode,
		INCHI_MODE *	pbTautFlags,
		INCHI_MODE *	pbTautFlagsDone,
		struct tagInchiTime *	ulMaxTime,
		struct tagTautomerGroupsInfo *	ti_out,
		char *	pStrErrStruct
	)

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Eql_INChI_Aux_Equ()

int Eql_INChI_Aux_Equ	(	INChI_Aux *	a1,
		int	eql1,
		INChI_Aux *	a2,
		int	eql2
	)

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Eql_INChI_Aux_Num()

int Eql_INChI_Aux_Num	(	INChI_Aux *	a1,
		int	eql1,
		INChI_Aux *	a2,
		int	eql2
	)

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Eql_INChI_Isotopic()

int Eql_INChI_Isotopic	(	INChI *	i1,
		INChI *	i2
	)

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Eql_INChI_Stereo()

int Eql_INChI_Stereo	(	INChI_Stereo *	s1,
		int	eql1,
		INChI_Stereo *	s2,
		int	eql2,
		int	bRelRac
	)

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ExtractConnectedComponent()

int ExtractConnectedComponent	(	inp_ATOM *	at,
		int	num_at,
		int	component_number,
		inp_ATOM *	component_at
	)

FillOutCompositeCanonInfAtom()

int FillOutCompositeCanonInfAtom	(	struct tagCANON_GLOBALS *	pCG,
		COMP_ATOM_DATA *	composite_norm_data,
		INF_ATOM_DATA *	inf_norm_at_data,
		int	bIsotopic,
		int	bTautomeric,
		PINChI2 *	pINChI2,
		PINChI_Aux2 *	pINChI_Aux2,
		int	bAbcNumbers,
		INCHI_MODE	nMode
	)

FillOutInfAtom()

int FillOutInfAtom	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	norm_at,
		INF_ATOM_DATA *	inf_norm_at_data,
		int	init_num_at,
		int	num_removed_H,
		int	bAdd_DT_to_num_H,
		int	nNumRemovedProtons,
		NUM_H *	nNumRemovedProtonsIsotopic,
		int	bIsotopic,
		INChI *	pINChI,
		INChI_Aux *	pINChI_Aux,
		int	bAbcNumbers,
		INCHI_MODE	nMode
	)

Free_INChI()

int Free_INChI

(

INChI **

ppINChI

)

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Free_INChI_Aux()

int Free_INChI_Aux

(

INChI_Aux **

ppINChI_Aux

)

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Free_INChI_Members()

int Free_INChI_Members

(

INChI *

pINChI

)

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Free_INChI_Stereo()

int Free_INChI_Stereo

(

INChI_Stereo *

pINChI_Stereo

)

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GetInpStructErrorType()

int GetInpStructErrorType	(	INPUT_PARMS *	ip,
		int	err,
		char *	pStrErrStruct,
		int	num_inp_atoms
	)

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imat_free()

void imat_free	(	int	m,
		int **	a
	)

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imat_new()

int imat_new	(	int	m,
		int	n,
		int ***	a
	)

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INChI_SegmentAction()

int INChI_SegmentAction

(

char

cDifSegs

)

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MarkUnusedAndEmptyLayers()

int MarkUnusedAndEmptyLayers

(

char

sDifSegs[][DIFS_LENGTH]

)

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OutputINChI1()

int OutputINChI1	(	struct tagCANON_GLOBALS *	pCG,
		INCHI_IOS_STRING *	strbuf,
		INCHI_SORT *	pINChISortTautAndNonTaut2[][TAUT_NUM],
		int	iINChI,
		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	(	struct tagCANON_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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OutputINChIPlainError()

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

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ProcessStructError()

int ProcessStructError	(	INCHI_IOSTREAM *	out_file,
		INCHI_IOSTREAM *	log_file,
		char *	pStrErrStruct,
		int	nErrorType,
		long	num_inp,
		INPUT_PARMS *	ip
	)

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SaveEquComponentsInfoAndSortOrder()

int SaveEquComponentsInfoAndSortOrder	(	int	iINChI,
		INCHI_SORT *	pINChISort[TAUT_NUM],
		int *	num_components,
		ORIG_ATOM_DATA *	orig_inp_data,
		ORIG_ATOM_DATA *	prep_inp_data,
		COMP_ATOM_DATA	composite_norm_data[TAUT_NUM+1],
		int	bCompareComponents
	)

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SetConnectedComponentNumber()

int SetConnectedComponentNumber	(	inp_ATOM *	at,
		int	num_at,
		int	component_number
	)

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subgraf_debug_trace()

void subgraf_debug_trace

(

subgraf *

sg

)

subgraf_free()

void subgraf_free

(

subgraf *

sg

)

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subgraf_new()

subgraf * subgraf_new	(	ORIG_ATOM_DATA *	orig_inp_data,
		int	nnodes,
		int *	nodes
	)

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subgraf_pathfinder_collect_all()

int subgraf_pathfinder_collect_all	(	subgraf_pathfinder *	spf,
		int	nforbidden,
		int *	forbidden,
		int *	atnums
	)

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subgraf_pathfinder_free()

void subgraf_pathfinder_free

(

subgraf_pathfinder *

spf

)

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subgraf_pathfinder_new()

subgraf_pathfinder * subgraf_pathfinder_new	(	subgraf *	sg,
		ORIG_ATOM_DATA *	orig_inp_data,
		int	start,
		int	end
	)

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subgraf_pathfinder_run()

void subgraf_pathfinder_run	(	subgraf_pathfinder *	spf,
		int	nforbidden,
		int *	forbidden_orig,
		int *	nbonds,
		int **	bonds,
		int *	natoms,
		int *	atoms
	)

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WriteToSDfile()

int WriteToSDfile	(	const INP_ATOM_DATA *	inp_at_data,
		INCHI_IOSTREAM *	fcb,
		const char *	name,
		const char *	comment,
		const char *	szLabel,
		const char *	szValue
	)

Variable Documentation

gsEmpty

const char gsEmpty[]

extern

gsEqual

const char gsEqual[]

extern

gsMissing

const char gsMissing[]

extern

gsSpace

const char gsSpace[]

extern