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

Include dependency graph for strutil.h:

This graph shows which files directly or indirectly include this file:

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)

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)
	Extract one (connected) component.

int	SetConnectedComponentNumber (inp_ATOM *at, int num_at, int component_number)
	Set the Connected Component Number object.

INChI *	Alloc_INChI (inp_ATOM at, int num_at, int found_num_bonds, int *found_num_isotopic, int nAllocMode)
	Allocate INChI data structure.

int	Free_INChI (INChI **ppINChI)
	Free INChI data structure.

int	Free_INChI_Members (INChI *pINChI)
	Free INChI members.

int	Free_INChI_Stereo (INChI_Stereo *pINChI_Stereo)
	Free INChI_Stereo data structure.

INChI_Aux *	Alloc_INChI_Aux (int num_at, int num_isotopic_atoms, int nAllocMode, int bOrigData)
	Allocate AuxInfo data structure.

int	Free_INChI_Aux (INChI_Aux **ppINChI_Aux)
	Free INChI_Aux data structure.

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)
	Create INChI.

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)
	Fill out.

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)
	Fill out composite canonical info atom data structure.

char *	AllocateAndFillHillFormula (INChI *pINChI)
	Allocate and fill hill formula.

INCHI_MODE	CompareReversedINChI2 (INChI i1, INChI i2, INChI_Aux a1, INChI_Aux a2, ICR picr, int err)
	Compares two InChIs (2)

int	CompareIcr (ICR picr1, ICR picr2, INCHI_MODE pin1, INCHI_MODE pin2, INCHI_MODE mask)
	Compares results from InChI comparison.

int	CompareReversedINChI (INChI i1, INChI i2, INChI_Aux a1, INChI_Aux a2)
	Compares two InChIs (1)

const char *	CompareReversedInchiMsg (int code)

int	Eql_INChI_Stereo (INChI_Stereo s1, int eql1, INChI_Stereo s2, int eql2, int bRelRac)
	Compares stereo information of two structures.

int	Eql_INChI_Isotopic (INChI i1, INChI i2)
	Compares isotopic information of two InChIs.

int	Eql_INChI_Aux_Equ (INChI_Aux a1, int eql1, INChI_Aux a2, int eql2)
	Compares two InChI AuxInfo objects.

int	Eql_INChI_Aux_Num (INChI_Aux a1, int eql1, INChI_Aux a2, int eql2)
	Compares two InChI AuxInfo objects in terms of numbering.

int	bHasEquString (AT_NUMB *LinearCT, int nLenCT)
	Checks if a given array of equivalence numbers (LinearCT) contains any repetitions.

int	CompINChINonTaut2 (const void p1, const void p2)
	Compare function for qsort (normal structure)

int	CompINChITaut2 (const void p1, const void p2)
	Compare function for qsort (tautomeric structures)

int	CompINChI2 (const INCHI_SORT p1, const INCHI_SORT p2, int bTaut, int bCompareIsotopic)
	Compares two INChI data structures (qsort)

int	CompINChITautVsNonTaut (const INCHI_SORT p1, const INCHI_SORT p2, int bCompareIsotopic)
	Compare tautomeric vs non-tautomeric information.

int	CompINChILayers (const INCHI_SORT p1, const INCHI_SORT p2, char sDifSegs[][DIFS_LENGTH], int bFixTranspChargeBug)
	Compare InChI layers.

int	MarkUnusedAndEmptyLayers (char sDifSegs[][DIFS_LENGTH])
	Mark unused and empty layers.

int	INChI_SegmentAction (char cDifSegs)
	Action to take per segment (?)

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)
	Main actual worker which serializes InChI to string (called from OutputINChI2( ... ) and from itself)

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)
	Save equivalent components information and sort order (not used ?)

int	OutputINChIPlainError (INCHI_IOSTREAM out_file, char pErrorText, int bError)
	Print error message (plain text)

int	GetInpStructErrorType (INPUT_PARMS ip, int err, char pStrErrStruct, int num_inp_atoms)
	Get the input struct error type.

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)
	Check if hetero atoms has isotopic hydrogens.

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)
	Check if atom is a metal salt.

int	bIsSameBond (int a1, int a2, int b1, int b2)
	Check if two bonds are the same.

int	imat_new (int m, int n, int ***a)
	Allocate integer matrix.

void	imat_free (int m, int **a)
	Free integer matrix.

subgraf *	subgraf_new (ORIG_ATOM_DATA orig_inp_data, int nnodes, int nodes)
	Create graph from atom data.

void	subgraf_free (subgraf *sg)
	Free graph data structure.

void	subgraf_debug_trace (subgraf *sg)
	Debug graph data structure.

subgraf_pathfinder *	subgraf_pathfinder_new (subgraf sg, ORIG_ATOM_DATA orig_inp_data, int start, int end)
	Allocate new graph pathfinder data structure.

void	subgraf_pathfinder_free (subgraf_pathfinder *spf)
	Frees subgraph pathfinder data structure.

void	subgraf_pathfinder_run (subgraf_pathfinder spf, int nforbidden, int forbidden_orig, int nbonds, int bonds, int natoms, int *atoms)
	Find path(s) from subgraf node spf->start to spf->end and fill bonds[nbonds] and atoms[natoms]. Does not traverse through supplied forbidden edges (if not zero/NULL)

int	subgraf_pathfinder_collect_all (subgraf_pathfinder spf, int nforbidden, int forbidden, int *atnums)
	Collects atom numbers along path.

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
	)

Value:

((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

gsMissing

const char gsMissing[]

Definition runichi.c:207

gsEmpty

const char gsEmpty[]

Definition runichi.c:208

gsEqual

const char gsEqual[]

Definition runichi.c:210

gsSpace

const char gsSpace[]

Definition runichi.c:209

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
	)

Allocate INChI data structure.

Parameters

at	Pointer to atom array
num_at	Number of atoms
found_num_bonds	Pointer to number of bonds
found_num_isotopic	Pointer to number of isotopic atoms
nAllocMode	Allocation mode

Returns: INChI* Pointer to allocated INChI

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◆ Alloc_INChI_Aux()

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

Allocate AuxInfo data structure.

Parameters

num_at	Number of atoms
num_isotopic_atoms	Number of isotopic atoms
nAllocMode	Allocation mode
bOrigData	Flag indicating if the atom data is original

Returns: INChI_Aux* Pointer to allocated INChI_Aux or NULL if failed

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◆ AllocateAndFillHillFormula()

char * AllocateAndFillHillFormula ( INChI * pINChI )

Allocate and fill hill formula.

Parameters

pINChI Pointer to INChI data structure

Returns: char* Pointer to allocated hill formula

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◆ bHasEquString()

int bHasEquString	(	AT_NUMB *	LinearCT,
		int	nLenCT
	)

Checks if a given array of equivalence numbers (LinearCT) contains any repetitions.

Parameters

LinearCT	Pointer to equivalence numbers
nLenCT	Length of the array

Returns: int 1 if the array contains repetitions, 0 otherwise

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◆ bIsMetalSalt()

int bIsMetalSalt	(	inp_ATOM *	at,
		int	i
	)

Check if atom is a metal salt.

Parameters

at	Pointer to atom array
i	atom index

Returns: int 1 if metal salt, 0 if not

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◆ bIsSameBond()

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

Check if two bonds are the same.

Parameters

a1	Atom a1 index
a2	Atom a2 index
b1	Atom b1 index
b2	Atom b2 index

Returns: int Returns 1 if bonds (a1,a2) and (b1,b2) are the same, -1 if atoms swapped, 0 if not the same

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◆ bNumHeterAtomHasIsotopicH()

int bNumHeterAtomHasIsotopicH	(	inp_ATOM *	atom,
		int	num_atoms
	)

Check if hetero atoms has isotopic hydrogens.

Parameters

atom	Pointer to atom array
num_atoms	Number of atoms

Returns: int 2 if isotopic atoms, 1 if isotopic hydrogens, 0 if not

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◆ CompareIcr()

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

Compares results from InChI comparison.

Parameters

picr1	Pointer to first comparison results
picr2	Pointer to second comparison results
pin1	Pointer to first InChI mode (never used?)
pin2	Pointer to second InChI mode (never used?)
mask	Either IDIFF_CONSTIT or IDIFF_STEREO

Returns: * int 2 if undefined results, 1 if unequal, 0 if equal, -1 if unequal

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◆ CompareReversedINChI()

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

Compares two InChIs (1)

Parameters

i1	Pointer to first InChI (InChI from reversed struct)
i2	Pointer to second InChI
a1	Pointer to first InChI AuxInfo
a2	Pointer to second InChI AuxInfo

Returns: int 0 if NULL, 1 if one is NULL, >1 if difference in structure

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◆ CompareReversedINChI2()

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

Compares two InChIs (2)

Parameters

i1	Pointer to first InChI (InChI from reversed struct)
i2	Pointer to second InChI
a1	Pointer to first InChI AuxInfo
a2	Pointer to second InChI AuxInfo
picr	Pointer to comparison results
err	Pointer to error code

Returns: INCHI_MODE Returns code from IDIF

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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
	)

Compares two INChI data structures (qsort)

Parameters

p1	Pointer to the first INCHI_SORT data structure
p2	Pointer to the second INCHI_SORT data structure
bTaut	Flag for tautomeric comparison
bCompareIsotopic	Flag for isotopic comparison

Returns: int -1 if *p1 > *p2, return +1 if *p1 < *p2

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◆ CompINChILayers()

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

Compare InChI layers.

Parameters

p1	Pointer to InChI component 1
p2	Pointer to InChI component 2
sDifSegs	Array of different layers
bFixTranspChargeBug	Flag to fix charge bug (?)

Returns: int -1 if *p1 > *p2, return +1 if *p1 < *p2

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◆ CompINChINonTaut2()

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

Compare function for qsort (normal structure)

Parameters

p1	Pointer to first INCHI_SORT structure
p2	Pointer to second INCHI_SORT structure

Returns: int -1 if *p1 > *p2, return +1 if *p1 < *p2

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◆ CompINChITaut2()

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

Compare function for qsort (tautomeric structures)

Parameters

p1	Pointer to first INCHI_SORT structure
p2	Pointer to second INCHI_SORT structure

Returns: int -1 if *p1 > *p2, return +1 if *p1 < *p2

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◆ CompINChITautVsNonTaut()

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

Compare tautomeric vs non-tautomeric information.

Parameters

p1	Pointer to the first INCHI_SORT data structure
p2	Pointer to the second INCHI_SORT data structure
bCompareIsotopic	Flag for comparing isotopic non-tautomeric part

Returns: int -1 if *p1 > *p2, return +1 if *p1 < *p2

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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
	)

Create INChI.

Parameters

pCG	Pointer to canonicalization globals data structure
ic	Pointer to InChI clock data structure
ip	Pointer to input parameters
ppINChI	Pointer to INChI data structure
ppINChI_Aux	Pointer to AuxInfo data structure
orig_inp_data	Pointer to original atom data
inp_at	Pointer to atom array
inp_norm_data	Pointer to normalized atom data
num_inp_at	Number of atoms
nUserMode	User mode
pbTautFlags	Tautomer flags
pbTautFlagsDone	Tautomer flags completed
ulMaxTime	Maximum time
ti_out	Tautomer info
pStrErrStruct	Store error or warning messages

Returns: int Status code

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◆ Eql_INChI_Aux_Equ()

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

Compares two InChI AuxInfo objects.

Parameters

a1	Pointer to first AuxInfo
eql1	Flag to compare type 1
a2	Pointer to second AuxInfo
eql2	Flag to compare type 2

Returns: int 0 if unequal or empty, 1 if equal

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◆ Eql_INChI_Aux_Num()

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

Compares two InChI AuxInfo objects in terms of numbering.

Parameters

a1	Pointer to first AuxInfo
eql1	Flag to compare type 1
a2	Pointer to second AuxInfo
eql2	Flag to compare type 2

Returns: int 0 if unequal or empty, 1 if numbering matches

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◆ Eql_INChI_Isotopic()

int Eql_INChI_Isotopic	(	INChI *	i1,
		INChI *	i2
	)

Compares isotopic information of two InChIs.

Parameters

i1	Pointer to first InChI
i2	Pointer to second InChI

Returns: int 0 if unequal, 1 if equal

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◆ Eql_INChI_Stereo()

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

Compares stereo information of two structures.

Parameters

s1	Pointer to stereo information of first structure
eql1	Flag for stereo information check
s2	Pointer to stereo information of second structure
eql2	Flag for stereo information check
bRelRac	Flag to compare racemic stereo information

Returns: int 0 if unequal, 1 if equal

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◆ ExtractConnectedComponent()

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

Extract one (connected) component.

Parameters

at	Pointer to atom array
num_at	Number of atoms
component_number	Component number
component_at	Pointer to component atom array

Returns: int Number of extracted atoms

◆ 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
	)

Fill out composite canonical info atom data structure.

Parameters

pCG	Pointer to canonicalization globals data structure
composite_norm_data	Pointer to composite normalized atom data
inf_norm_at_data	Pointer to normalized info atom data structure
bIsotopic	Flag indicating if the atom data is isotopic
bTautomeric	Flag indicating if the atom data is tautomeric
pINChI2	Pointer to INChI2 data structure (?)
pINChI_Aux2	Pointer to AuxInfo2 data structure (?)
bAbcNumbers	Flag indicating whether to use alphanumeric values (?)
nMode	Stereochemistry mode

Returns: int Returns 1

◆ 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
	)

Fill out.

Parameters

pCG	Pointer to InChI clock data structure
norm_at	Pointer to normalized atoms
inf_norm_at_data	Pointer to normalized info atom data structure
init_num_at	Number of atoms
num_removed_H	Number of removed hydrogens
bAdd_DT_to_num_H	Add isotopic hydrogens to the number of hydrogens
nNumRemovedProtons	Number of removed protons
nNumRemovedProtonsIsotopic	Pointer to array of removed protons (isotopic)
bIsotopic	Flag indicating if the atom data is isotopic
pINChI	Pointer to INChI data structure
pINChI_Aux	Pointer to AuxInfo data structure
bAbcNumbers	Flag indicating whether to use alphanumeric values (?)
nMode	Stereochemistry mode

Returns: int Returns 0

◆ Free_INChI()

int Free_INChI ( INChI ** ppINChI )

Free INChI data structure.

Parameters

ppINChI Pointer to INChI data structure

Returns: int Returns 0

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◆ Free_INChI_Aux()

int Free_INChI_Aux ( INChI_Aux ** ppINChI_Aux )

Free INChI_Aux data structure.

Parameters

ppINChI_Aux Pointer to INChI_Aux data structure

Returns: int Returns 0

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◆ Free_INChI_Members()

int Free_INChI_Members ( INChI * pINChI )

Free INChI members.

Parameters

pINChI Pointer to INChI data structure

Returns: int Returns 0

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◆ Free_INChI_Stereo()

int Free_INChI_Stereo ( INChI_Stereo * pINChI_Stereo )

Free INChI_Stereo data structure.

Parameters

pINChI_Stereo Pointer to INChI_Stereo

Returns: int Returns 0

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◆ GetInpStructErrorType()

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

Get the input struct error type.

Parameters

ip	Pointer to input parameters
err	Error code
pStrErrStruct	Pointer to error string
num_inp_atoms	Number of input atoms

Returns: int Returns type of error

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◆ imat_free()

void imat_free	(	int	m,
		int **	a
	)

Free integer matrix.

Parameters

m	Size of matrix
a	Pointer to matrix

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◆ imat_new()

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

Allocate integer matrix.

Parameters

m	Size of matrix
n	Size of matrix
a	Pointer to matrix

Returns: int 1 if success, 0 if failure

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◆ INChI_SegmentAction()

int INChI_SegmentAction ( char cDifSegs )

Action to take per segment (?)

Parameters

cDifSegs Segment bits

Returns: int Type of segment action (INCHI_SEGM_OMIT, INCHI_SEGM_EMPTY, INCHI_SEGM_FILL)

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◆ MarkUnusedAndEmptyLayers()

int MarkUnusedAndEmptyLayers ( char sDifSegs[][DIFS_LENGTH] )

Mark unused and empty layers.

Parameters

sDifSegs Array of different layers

Returns: int returns 0

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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
	)

Main actual worker which serializes InChI to string (called from OutputINChI2( ... ) and from itself)

Parameters

pCG	Pointer to canonicalisation parameters
strbuf	Point to string buffer
pINChISortTautAndNonTaut2
iINChI	InChI basic or InChI reconnect information (?)
orig_inp_data	Pointer to original atom data structure
pOrigStruct	Pointer to original stucture
ip	Pointer to input parameters
bDisconnectedCoord	Flag for disconnected coordinates
bOutputType	Flag for output type
bINChIOutputOptions	Flag for InChI output options
num_components2	Pointer to number of components
num_non_taut2	Pointer to number of non tautomeric units (?)
num_taut2	Pointer to number of tautomeric units
out_file	Pointer to output file
log_file	Pointer to log file
num_input_struct	Number of input structures
pSortPrintINChIFlags	Pointer to sort and print InChI flags (?)
save_opt_bits	Flag to save optional bits (?)

Returns: int 0 if error, 1 otherwise

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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
	)

Print error message (plain text)

Parameters

out_file	Pointer to output file
pErrorText	Pointer to error text
bError	Error type

Returns: int Returns 1

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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
	)

Parameters

out_file	Pointer to output file
log_file	Pointer to log file
pStrErrStruct	Pointer to error string
nErrorType	Error type
num_inp	Number of input structure (?)
ip	Pointer to input parameters

Returns: int Retunrs error type

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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
	)

Save equivalent components information and sort order (not used ?)

Parameters

iINChI	Index to component
pINChISort	Pointer to InChI sort structure
num_components	Pointer to number of components
orig_inp_data	Pointer to original atom data
prep_inp_data	Pointer to prepared original atom data (?)
composite_norm_data	Pointer to composite data (?)
bCompareComponents	Type of comparisson: 1 default, 2 non-isotopic, 4 -non-tautomeric

Returns: * int 0 if error, 1 if otherwise

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◆ SetConnectedComponentNumber()

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

Set the Connected Component Number object.

Parameters

at	Pointer to atom array
num_at	Number of atoms
component_number	Component number

Returns: int Returns 0

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◆ subgraf_debug_trace()

void subgraf_debug_trace ( subgraf * sg )

Debug graph data structure.

Parameters

sg	Pointer to graph

◆ subgraf_free()

void subgraf_free ( subgraf * sg )

Free graph data structure.

Parameters

sg	Pointer to graph

Returns: void Returns NULL (?)

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◆ subgraf_new()

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

Create graph from atom data.

Parameters

orig_inp_data	Pointer to original atom data
nnodes	Number of nodes
nodes	Pointer to nodes

Returns: subgraf* NULL if error, a new graph otherwise

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◆ subgraf_pathfinder_collect_all()

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

Collects atom numbers along path.

Parameters

spf	Pointer to graph pathfinder data structure
nforbidden	Number of edges forbidden for traversal
forbidden	Pointer to forbidden edges
atnums	Pointer to atom numbers

Returns: * int

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◆ subgraf_pathfinder_free()

void subgraf_pathfinder_free ( subgraf_pathfinder * spf )

Frees subgraph pathfinder data structure.

Parameters

spf	Pointer to graph pathfinder data structure

Returns: * void

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◆ subgraf_pathfinder_new()

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

Allocate new graph pathfinder data structure.

Parameters

sg	Pointer to graph
orig_inp_data	Pointer to original atom data
start	Starting node
end	End node

Returns: subgraf_pathfinder* Returns pointer to graph pathfinder data structure

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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
	)

Find path(s) from subgraf node spf->start to spf->end and fill bonds[nbonds] and atoms[natoms]. Does not traverse through supplied forbidden edges (if not zero/NULL)

Parameters

spf	Pointer to graph pathfinder data structure
nforbidden	Number of forbidden edges
forbidden_orig	Pointer forbidden edges
nbonds	Number of bonds
bonds	Pointer to bonds
natoms	Number of atoms
atoms	Pointer to 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

Data Structures

Macros

Typedefs

Enumerations

Functions

Variables

Macro Definition Documentation

◆ EQL_EQU

◆ EQL_EQU_ISO

◆ EQL_EQU_TG

◆ EQL_EXISTS

◆ EQL_NUM

◆ EQL_NUM_INV

◆ EQL_NUM_ISO

◆ EQL_SP2

◆ EQL_SP3

◆ EQL_SP3_INV

◆ FLAG_SORT_PRINT_NO_IFIX_H_BAS

◆ FLAG_SORT_PRINT_NO_IFIX_H_REC

◆ FLAG_SORT_PRINT_NO_NFIX_H_BAS

◆ FLAG_SORT_PRINT_NO_NFIX_H_REC

◆ FLAG_SORT_PRINT_ReChI_PREFIX

◆ FLAG_SORT_PRINT_TRANSPOS_BAS

◆ FLAG_SORT_PRINT_TRANSPOS_REC

◆ ICR_MAX_DIFF_FIXED_H

◆ ICR_MAX_ENDP_IN1_ONLY

◆ ICR_MAX_ENDP_IN2_ONLY

◆ ICR_MAX_SB_IN1_ONLY

◆ ICR_MAX_SB_IN2_ONLY

◆ ICR_MAX_SB_UNDF

◆ ICR_MAX_SC_IN1_ONLY

◆ ICR_MAX_SC_IN2_ONLY

◆ ICR_MAX_SC_UNDF

◆ IDIFF_CONSTIT

◆ IDIFF_SB

◆ IDIFF_SC

◆ IDIFF_STEREO

◆ SDF_LBL_VAL

Typedef Documentation

◆ DIF_LAYERS

◆ DIF_SEGMENTS

◆ DIF_VALUES

◆ ICR

◆ IDIF

◆ INCHI_SEGM_ACTION

◆ subgraf

◆ subgraf_edge

◆ subgraf_pathfinder

Enumeration Type Documentation

◆ tagDiffINChILayers

◆ tagDiffINChISegments

◆ tagInchiDiffBits

◆ tagINChISegmAction

◆ tagMarkDiff

Function Documentation

◆ Alloc_INChI()

◆ Alloc_INChI_Aux()

◆ AllocateAndFillHillFormula()

◆ bHasEquString()

◆ bIsMetalSalt()

◆ bIsSameBond()

◆ bNumHeterAtomHasIsotopicH()

◆ CompareIcr()

◆ CompareReversedINChI()

◆ CompareReversedINChI2()

◆ CompareReversedInchiMsg()

◆ CompAtomData_GetNumMapping()

◆ CompINChI2()

◆ CompINChILayers()

◆ CompINChINonTaut2()

◆ CompINChITaut2()

◆ CompINChITautVsNonTaut()

◆ Create_INChI()

◆ Eql_INChI_Aux_Equ()

◆ Eql_INChI_Aux_Num()

◆ Eql_INChI_Isotopic()

◆ Eql_INChI_Stereo()

◆ ExtractConnectedComponent()

◆ FillOutCompositeCanonInfAtom()

◆ FillOutInfAtom()