2
* International Union of Pure and Applied Chemistry (IUPAC)
3
* International Chemical Identifier (InChI)
5
* Software version 1.01
10
#ifndef __INHCH_API_H__
11
#define __INHCH_API_H__
13
/* radical definitions */
14
typedef enum tagINCHIRadical {
15
INCHI_RADICAL_NONE = 0,
16
INCHI_RADICAL_SINGLET = 1,
17
INCHI_RADICAL_DOUBLET = 2,
18
INCHI_RADICAL_TRIPLET = 3
21
/* bond type definitions */
22
typedef enum tagINCHIBondType {
23
INCHI_BOND_TYPE_NONE = 0,
24
INCHI_BOND_TYPE_SINGLE = 1,
25
INCHI_BOND_TYPE_DOUBLE = 2,
26
INCHI_BOND_TYPE_TRIPLE = 3,
27
INCHI_BOND_TYPE_ALTERN = 4
29
/* 2D stereo definitions */
30
typedef enum tagINCHIBondStereo2D {
31
/* stereocenter-related; positive: the sharp end points to this atom */
32
INCHI_BOND_STEREO_NONE = 0,
33
INCHI_BOND_STEREO_SINGLE_1UP = 1,
34
INCHI_BOND_STEREO_SINGLE_1EITHER = 4,
35
INCHI_BOND_STEREO_SINGLE_1DOWN = 6,
36
/* stereocenter-related; negative: the sharp end points to the opposite atom */
37
INCHI_BOND_STEREO_SINGLE_2UP = -1,
38
INCHI_BOND_STEREO_SINGLE_2EITHER = -4,
39
INCHI_BOND_STEREO_SINGLE_2DOWN = -6,
40
/* stereobond-related */
41
INCHI_BOND_STEREO_DOUBLE_EITHER = 3 /* unknown stereobond geometry */
44
/*************************************************************************
45
* Notes on using INCHI_BOND_STEREO_SINGLE_* from inchi_BondStereo2D *
47
* These stereo markings are used by InChI to characterize a stereogenic *
48
* atom if and only if all neighbors of this atom have same z-coordinate *
49
* as this atom (that is, in case of 2D fragment). *
50
* The only exception is INCHI_BOND_STEREO_SINGLE_?EITHER marking which *
51
* always assigns to the atom an "unknown" parity (u). *
53
* Note that the -NEWPS InChI option changes 2D stereo interpretation: *
54
* only bonds that have sharp end pointing to the stereogenic atom are *
55
* considered as being out of plane and only sharp ends of *
56
* INCHI_BOND_STEREO_SINGLE_?EITHER bonds are considered to determine *
57
* whether the stereochemistry is unknown. *
58
*************************************************************************/
60
/* sizes definitions */
61
#define MAXVAL 20 /* max number of bonds per atom */
62
#define ATOM_EL_LEN 6 /* length of ASCIIZ element symbol field */
63
#define NUM_H_ISOTOPES 3 /* number of hydrogen isotopes: protium, D, T */
64
#define ISOTOPIC_SHIFT_FLAG 10000 /* add to isotopic mass if isotopic_mass = */
65
/* (isotopic mass - average atomic mass) */
66
#define ISOTOPIC_SHIFT_MAX 100 /* max abs(isotopic mass - average atomic mass) */
68
#ifndef INCHI_US_CHAR_DEF
69
typedef signed char S_CHAR;
70
typedef unsigned char U_CHAR;
71
#define INCHI_US_CHAR_DEF
74
#ifndef INCHI_US_SHORT_DEF
75
typedef signed short S_SHORT;
76
typedef unsigned short U_SHORT;
77
#define INCHI_US_SHORT_DEF
80
typedef S_SHORT AT_NUM; /* atom number; starts from 0 */
82
/*************************************************
85
* A T O M S a n d C O N N E C T I V I T Y
88
*************************************************/
90
typedef struct tagInchiAtom {
91
/* atom coordinates */
96
AT_NUM neighbor[MAXVAL]; /* adjacency list: ordering numbers of */
97
/* the adjacent atoms, >= 0 */
98
S_CHAR bond_type[MAXVAL]; /* inchi_BondType */
100
S_CHAR bond_stereo[MAXVAL]; /* inchi_BondStereo2D; negative if the */
101
/* sharp end points to opposite atom */
102
/* other atom properties */
103
char elname[ATOM_EL_LEN]; /* zero-terminated chemical element name:*/
104
/* "H", "Si", etc. */
105
AT_NUM num_bonds; /* number of neighbors, bond types and bond*/
106
/* stereo in the adjacency list */
107
S_CHAR num_iso_H[NUM_H_ISOTOPES+1]; /* implicit hydrogen atoms */
108
/* [0]: number of implicit non-isotopic H
109
(exception: num_iso_H[0]=-1 means INCHI
110
adds implicit H automatically),
111
[1]: number of implicit isotopic 1H (protium),
112
[2]: number of implicit 2H (deuterium),
113
[3]: number of implicit 3H (tritium) */
114
AT_NUM isotopic_mass; /* 0 => non-isotopic; isotopic mass or */
115
/* ISOTOPIC_SHIFT_FLAG + mass - (average atomic mass) */
116
S_CHAR radical; /* inchi_Radical */
117
S_CHAR charge; /* positive or negative; 0 => no charge */
120
/*******************************************************************
121
* Notes: 1. Atom ordering numbers (i, k, and atom[i].neighbor[j] below)
122
* start from zero; max. ordering number is (num_atoms-1).
123
* 2. inchi_Atom atom[i] is connected to the atom[atom[i].neighbor[j]]
124
* by a bond that has type atom[i].bond_type[j] and 2D stereo type
125
* atom[i].bond_stereo[j] (in case of no stereo
126
* atom[i].bond_stereo[j] = INCHI_BOND_STEREO_NONE)
127
* Index j is in the range 0 <= j <= (atom[i].num_bonds-1)
128
* 3. Any connection (represented by atom[i].neighbor[j],
129
* atom[i].bond_type[j], and atom[i].bond_stereo[j])
130
* should be present in one or both adjacency list:
131
* if k = atom[i].neighbor[j] then i may or may not be present in
132
* atom[k].neighbor[] list. For example, the adjacency lists may be
133
* populated with only such neighbors that atom[i].neighbor[j] < i
134
* All elements of an adjacency list must be different, that is,
135
* a bond must be specified in an adjacency list only once.
136
* 4. in Molfiles usually
137
* (number of implicit H) = Valence - SUM(bond_type[])
138
* 5. Seemingly illogical order of the inchi_Atom members was
139
* chosen in an attempt to avoid alignment problems when
140
* accessing inchi_Atom from unrelated to C programming
141
* languages such as Visual Basic.
142
*******************************************************************/
144
/*******************************************************************
145
0D Stereo Parity and Type definitions
146
*******************************************************************
149
o Below #A is the ordering number of atom A, starting from 0
150
o See parity values corresponding to 'o', 'e', and 'u' in
151
inchi_StereoParity0D definition below)
153
=============================================
154
stereogenic bond >A=B< or cumulene >A=C=C=B<
155
=============================================
157
neighbor[4] : {#X,#A,#B,#Y} in this order
158
X central_atom : NO_ATOM
159
\ X Y type : INCHI_StereoType_DoubleBond
164
parity= 'e' parity= 'o' unknown parity = 'u'
168
o Atoms A and B in cumulenes MUST be connected by a chain of double bonds;
169
atoms A and B in a stereogenic 'double bond' may be connected by a double,
170
single, or alternating bond.
171
o One atom may belong to up to 3 stereogenic bonds (i.g. in a fused
173
o Multiple stereogenic bonds incident to any given atom should
174
either all except possibly one have (possibly different) defined
175
parities ('o' or 'e') or should all have an unknown parity 'u'.
177
Note on parities of alternating stereobonds
178
===========================================
180
In large rings (see Fig. 1, all // \\
181
atoms are C) all alternating bonds B--C F--G
182
are treated as stereogenic. // \\
183
To avoid "undefined" bond parities A H
184
for bonds BC, DE, FG, HI, JK, LM, AN \ /
185
it is recommended to mark them with N==M J==I
188
Such a marking will make
189
the stereochemical layer unambiguous
190
and it will be different from the B--C F--G
191
stereochemical layer of the second // \\ // \\
192
structure (Fig. 2). A D--E H
195
By default, double and alternating \ /
196
bonds in 8-member and greater rings L==K Fig. 2
197
are treated by InChI as stereogenic.
200
=============================================
202
=============================================
206
X neighbor[4] : {#W, #X, #Y, #Z}
208
W--A--Y type : INCHI_StereoType_Tetrahedral
211
parity: if (X,Y,Z) are clockwize when seen from W then parity is 'e' otherwise 'o'
212
Example (see AXYZW above): if W is above the plane XYZ then parity = 'e'
216
Y Y neighbor[4] : {#A, #X, #Y, #Z}
218
X--A (e.g. O=S ) type : INCHI_StereoType_Tetrahedral
222
parity: if (X,Y,Z) are clockwize when seen from A then parity is 'e',
225
Example (see AXYZ above): if A is above the plane XYZ then parity = 'e'
226
This approach may be used also in case of an implicit H attached to A.
228
=============================================
230
=============================================
232
X Y neighbor[4] : {#X,#A,#B,#Y}
233
\ / central_atom : #C
234
A=C=B type : INCHI_StereoType_Allene
238
when seen from A along A=C=B: X-A Y-A
242
parity: if A, B, Y are clockwise when seen from X then parity is 'e',
245
Example (see XACBY above): if X on the diagram is above the plane ABY
250
o Atoms A and B in allenes MUST be connected by a chain of double bonds;
252
==============================================
253
Note. Correspondence to CML 0D stereo parities
254
==============================================
255
a list of 4 atoms corresponds to CML atomRefs4
259
CML atomParity > 0 <=> INCHI_PARITY_EVEN
260
CML atomParity < 0 <=> INCHI_PARITY_ODD
262
| 1 1 1 1 | where xW is x-coordinate of
263
| xW xX xY xZ | atom W, etc. (xyz is a
264
CML atomParity = determinant | yW yX yY yZ | 'right-handed' Cartesian
265
| zW zX xY zZ | coordinate system)
267
allene (not yet defined in CML)
268
===============================
269
the parity corresponds to the sign of the following determinant
270
in exactly same way as for tetrahedral atoms:
272
| 1 1 1 1 | where bonds and neighbor[4] array are
273
| xX xA xB xY | same as defined above for allenes
274
| yX yA yB yY | Obviously, the parity is same for
275
| zX zA xB zY | {#X,#A,#B,#Y} and {#Y,#B,#A,#X}
276
because of the even number of column permutations.
278
stereogenic double bond and (not yet defined in CML) cumulenes
279
==============================================================
280
CML 'C' (cis) <=> INCHI_PARITY_ODD
281
CML 'T' (trans) <=> INCHI_PARITY_EVEN
284
How InChI uses 0D parities
285
==========================
287
1. 0D parities are used if all atom coordinates are zeroes.
291
2. 0D parities are used for Stereobonds, Allenes, or Cumulenes if:
293
2a. A bond to the end-atom is shorter than MIN_BOND_LEN=0.000001
294
2b. A ratio of two bond lengths to the end-atom is smaller than MIN_SINE=0.03
295
2c. In case of a linear fragment X-A=B end-atom A is treated as satisfying 2a-b
297
0D parities are used if 2a or 2b or 2c applies to one or both end-atoms.
299
3. 0D parities are used for Tetrahedral Atoms if at least one of 3a-c is true:
301
3a. One of bonds to the central atom is shorter than MIN_BOND_LEN=0.000001
302
3b. A ratio of two bond lengths to the central atom is smaller than MIN_SINE=0.03
303
3c. The four neighbors are almost in one plane or the central atom and
304
its only 3 explicit neighbors are almost in one plane
306
Notes on 0D parities and 'undefined' stereogenic elements
307
=========================================================
309
If 0D parity is to be used according to 1-3 but CH3 CH3
310
has not been provided then the corresponding \ /
311
stereogenic element is considered 'undefined'. C=CH
313
For example, if in the structure (Fig. 3) H
314
the explicit H has been moved so that it Fig. 3
315
has same coordinates as atom >C= (that is,
316
the length of the bond H-C became zero)
317
then the double bond is assigned 'undefined' CH3 CH3
318
parity which by default is omitted from the \ /
321
However, the structure on Fig. 4 will have double Fig. 4
322
bond parity 'o' and its parity in the Identifier is (-).
324
Notes on 0D parities in structures containing metals
325
====================================================
326
Since InChI disconnects bonds to metals the 0D parities upon the
327
disconnection may change in several different ways:
329
1) previously non-stereogenic bond may become stereogenic:
332
CH==CH disconnection CH==CH
336
before the disconnection: after the disconnection:
337
atoms C have valence=5 and the double bond may become
338
the double bond is not stereogenic
339
recognized as stereogenic
341
2) previously stereogenic bond may become non-stereogenic:
345
N==C disconnection (-)N==C
348
3) Oddball structures, usually resulting from projecting 3D
349
structures on the plane, may contain fragment like that
354
| X / disconnection / /
358
(X stands for bond intersection)
360
A-C=C-B parity is A-C=C-B parity is
361
trans (e) cis (o) or undefined
362
because the bond because C valence = 3,
363
orientation is same not 4.
367
\ / Removal of M from the structure
368
C===C on Fig. 5 changes the geometry from trans
370
M' B Removal of M and M' from the structure
371
Fig. 6 on Fig. 6 does not change the A-C=C-B
372
geometry: it is trans.
374
To resolve the problem InChI API accepts the second parity
375
corresponding to the metal-disconnected structure.
376
To store both bond parities use left shift by 3 bits:
378
inchi_Stereo0D::parity = ParityOfConnected | (ParityOfDisconnected<<3)
380
In case when only disconnected structure parity exists set
381
ParityOfConnected = INCHI_PARITY_UNDEFINED.
382
This is the only case when INCHI_PARITY_UNDEFINED parity
383
may be fed to the InChI.
385
In cases when the bond parity in a disconnected structure exists and
386
differs from the parity in the connected structure the atoms A and B
387
should be non-metals.
389
****************************************************************************/
391
#define NO_ATOM (-1) /* non-existent (central) atom */
393
/* 0D parity types */
394
typedef enum tagINCHIStereoType0D {
395
INCHI_StereoType_None = 0,
396
INCHI_StereoType_DoubleBond = 1,
397
INCHI_StereoType_Tetrahedral = 2,
398
INCHI_StereoType_Allene = 3
399
} inchi_StereoType0D;
402
typedef enum tagINCHIStereoParity0D {
403
INCHI_PARITY_NONE = 0,
404
INCHI_PARITY_ODD = 1, /* 'o' */
405
INCHI_PARITY_EVEN = 2, /* 'e' */
406
INCHI_PARITY_UNKNOWN = 3, /* 'u' */
407
INCHI_PARITY_UNDEFINED = 4 /* '?' -- should not be used; however, see Note above */
408
} inchi_StereoParity0D;
411
/*************************************************
414
* 0D - S T E R E O (if no coordinates given)
417
*************************************************/
420
typedef struct tagINCHIStereo0D {
421
AT_NUM neighbor[4]; /* 4 atoms always */
422
AT_NUM central_atom; /* central tetrahedral atom or a central */
423
/* atom of allene; otherwise NO_ATOM */
424
S_CHAR type; /* inchi_StereoType0D */
425
S_CHAR parity; /* inchi_StereoParity0D: may be a combination of two parities: */
426
/* ParityOfConnected | (ParityOfDisconnected << 3), see Note above */
429
/*************************************************
432
* I N C h I D L L I n p u t
435
*************************************************/
437
/* Structure -> InChI, GetINCHI() */
438
typedef struct tagINCHI_Input {
439
/* the caller is responsible for the data allocation and deallocation */
440
inchi_Atom *atom; /* array of num_atoms elements */
441
inchi_Stereo0D *stereo0D; /* array of num_stereo0D 0D stereo elements or NULL */
442
char *szOptions; /* InChI options: space-delimited; each is preceded by */
443
/* '/' or '-' depending on OS and compiler */
444
AT_NUM num_atoms; /* number of atoms in the structure < 1024 */
445
AT_NUM num_stereo0D; /* number of 0D stereo elements */
448
/* InChI -> Structure, GetStructFromINCHI() */
449
typedef struct tagINCHI_InputINCHI {
450
/* the caller is responsible for the data allocation and deallocation */
451
char *szInChI; /* InChI ASCIIZ string to be converted to a strucure */
452
char *szOptions; /* InChI options: space-delimited; each is preceded by */
453
/* '/' or '-' depending on OS and compiler */
457
/*************************************************
460
* I N C h I D L L O u t p u t
463
*************************************************/
465
/* Structure -> InChI */
466
typedef struct tagINCHI_Output {
467
/* zero-terminated C-strings allocated by GetINCHI() */
468
/* to deallocate all of them call FreeINCHI() (see below) */
469
char *szInChI; /* InChI ASCIIZ string */
470
char *szAuxInfo; /* Aux info ASCIIZ string */
471
char *szMessage; /* Error/warning ASCIIZ message */
472
char *szLog; /* log-file ASCIIZ string, contains a human-readable list */
473
/* of recognized options and possibly an Error/warning message */
476
/* InChI -> Structure */
477
typedef struct tagINCHI_OutputStruct {
478
/* 4 pointers are allocated by GetStructFromINCHI() */
479
/* to deallocate all of them call FreeStructFromINCHI() */
480
inchi_Atom *atom; /* array of num_atoms elements */
481
inchi_Stereo0D *stereo0D; /* array of num_stereo0D 0D stereo elements or NULL */
482
AT_NUM num_atoms; /* number of atoms in the structure < 1024 */
483
AT_NUM num_stereo0D; /* number of 0D stereo elements */
484
char *szMessage; /* Error/warning ASCIIZ message */
485
char *szLog; /* log-file ASCIIZ string, contains a human-readable list */
486
/* of recognized options and possibly an Error/warning message */
487
unsigned long WarningFlags[2][2]; /* warnings, see INCHIDIFF in inchicmp.h */
488
/* [x][y]: x=0 => Reconnected if present in InChI otherwise Disconnected/Normal
489
x=1 => Disconnected layer if Reconnected layer is present
490
y=1 => Main layer or Mobile-H
495
/*************************************************
498
* I N C h I D L L I n t e r f a c e
501
*************************************************/
503
#if (defined( _WIN32 ) && defined( _MSC_VER ) && defined(INCHI_LINK_AS_DLL) )
504
/* Win32 & MS VC ++, compile and link as a DLL */
506
/* InChI library dll */
507
#define INCHI_API __declspec(dllexport)
508
#define EXPIMP_TEMPLATE
509
#define INCHI_DECL __stdcall
511
/* calling the InChI dll program */
512
#define INCHI_API __declspec(dllimport)
513
#define EXPIMP_TEMPLATE extern
514
#define INCHI_DECL __stdcall
517
/* create a statically linked InChI library or link to an executable */
519
#define EXPIMP_TEMPLATE
523
/* GetINCHI(...) and Get_inchi_Input_FromAuxInfo(...) return values: */
525
typedef enum tagRetValGetINCHI {
527
inchi_Ret_SKIP = -2, /* not used in InChI library */
528
inchi_Ret_EOF = -1, /* no structural data has been provided */
529
inchi_Ret_OKAY = 0, /* Success; no errors or warnings */
530
inchi_Ret_WARNING = 1, /* Success; warning(s) issued */
531
inchi_Ret_ERROR = 2, /* Error: no InChI has been created */
532
inchi_Ret_FATAL = 3, /* Severe error: no InChI has been created (typically, memory allocation failure) */
533
inchi_Ret_UNKNOWN = 4, /* Unknown program error */
534
inchi_Ret_BUSY = 5 /* Previuos call to InChI has not returned yet */
538
/* to compile all InChI code as a C++ code #define INCHI_ALL_CPP */
539
#ifndef INCHI_ALL_CPP
545
/* inchi_Input is created by the user; strings in inchi_Output are allocated and deallocated by InChI */
546
/* inchi_Output does not need to be initilized out to zeroes; see FreeINCHI() on how to deallocate it */
547
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetINCHI( inchi_Input *inp, inchi_Output *out );
549
/* FreeINCHI() should be called to deallocate char* pointers obtained from each GetINCHI() call */
550
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeINCHI ( inchi_Output *out );
552
/* helper: get string length */
553
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStringLength( char *p );
555
/* inchi_Inputinchi_InputINCHI is created by the user; pointers in inchi_OutputStruct are allocated and deallocated by InChI */
556
/* inchi_OutputStruct does not need to be initilized out to zeroes; see FreeStructFromINCHI() on how to deallocate it */
557
/* Option /Inchi2Struct is not needed for GetStructFromINCHI(...) */
558
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStructFromINCHI( inchi_InputINCHI *inpInChI, inchi_OutputStruct *outStruct );
560
/* FreeStructFromINCHI( ) should be called to deallocate pointers obtained from each GetINCHI()GetStructFromINCHI() call */
561
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeStructFromINCHI( inchi_OutputStruct *out );
563
/* GetINCHIfromINCHI does same as -InChI2InChI option: converts InChI into InChI for validation purposes */
564
/* It may also be used to filter out specific layers. For instance, /Snon would remove stereochemical layer */
565
/* Omitting /FixedH and/or /RecMet would remove Fixed-H or Reconnected layers */
566
/* To keep all InChI layers use options string "/FixedH /RecMet"; option /InChI2InChI is not needed */
567
/* inchi_InputINCHI is created by the user; strings in inchi_Output are allocated and deallocated by InChI */
568
/* inchi_Output does not need to be initilized out to zeroes; see FreeINCHI() on how to deallocate it */
569
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetINCHIfromINCHI( inchi_InputINCHI *inpInChI, inchi_Output *out );
572
#ifndef INCHI_ALL_CPP
578
/**********************************************************
579
Using inchi_Input::szOptions related to ChiralFlag
580
**********************************************************
581
Awailable options (use - instead of / for O.S. other than MS Windows):
583
/SUCF Use Chiral Flag
584
/ChiralFlagON Set Chiral Flag
585
/ChiralFlagOFF Set Not-Chiral Flag
587
The following table describes the effect of the options
588
---------------------------------------------------------------
589
Options Equivalent to Chiral Flag Information
591
---------------------------------------------------------------
592
/SUCF /ChiralFlagON /SABS Chiral Flag
593
/SUCF /ChiralFlagOFF /SREL Not-Chiral Flag
595
/ChiralFlagON none Chiral Flag
596
/ChiralFlagOFF none Not-Chiral Flag
598
*************************************************************
599
Other options available in InChI Library (case insensitive)
600
*************************************************************
601
/SNon Exclude stereo (Default: Include Absolute stereo)
602
/SRel Relative stereo
605
/SUU Include omitted unknown/undefined stereo
606
/NEWPS Narrow end of wedge points to stereocenter (default: both)
607
/RecMet Include reconnected bond to metal results
608
/FixedH Mobile H Perception Off (Default: On)
609
/AuxNone Omit auxiliary information (default: Include)
610
/NoADP Disable Aggressive Deprotonation (for testing only)
611
/Compress Compressed output
612
/DoNotAddH Overrides inchi_Atom::num_iso_H[0] == -1
613
/Wnumber Set time-out per structure in seconds; W0 means unlimited
614
In InChI library the default value is unlimited
615
/OutputSDF Output SDfile instead of InChI
616
/WarnOnEmptyStructure Warn and produce empty InChI for empty structure
618
Empty InChI format: InChI=1//
623
/*****************************************************************
626
* C o n v e r s i o n: InChI AuxInfo string => inchi_Input
629
*****************************************************************/
632
#define STR_ERR_LEN 256
635
typedef struct tagInchiInpData {
636
inchi_Input *pInp; /* a pointer to pInp that has all items 0 or NULL */
637
int bChiral; /* 1 => the structure was marked as chiral, 2=> not chiral, 0=> not marked */
638
char szErrMsg[STR_ERR_LEN];
641
/* to compile all InChI code as a C++ code #define INCHI_ALL_CPP */
642
#ifndef INCHI_ALL_CPP
650
szInchiAuxInfo: contains ASCIIZ string of InChI output for a single
651
structure or only the AuxInfo line
652
bDoNotAddH: if 0 then InChI will be allowed to add implicit H
653
pInchiInp: should have a valid pointer pInchiInp->pInp to an empty
654
(all members = 0) inchi_Input structure
658
pInchiInp: The following members of pInp may be filled during the call:
659
atom, num_atoms, stereo0D, num_stereo0D
660
Return value: see RetValGetINCHI
662
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL Get_inchi_Input_FromAuxInfo
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( char *szInchiAuxInfo, int bDoNotAddH, InchiInpData *pInchiInp );
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To deallocate and write zeroes into the changed members of pInchiInp->pInp call
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Free_inchi_Input( inchi_Input *pInp )
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EXPIMP_TEMPLATE INCHI_API void INCHI_DECL Free_inchi_Input( inchi_Input *pInp );
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#ifndef INCHI_ALL_CPP
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=======================================================================
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============= prototypes for C calling conventions: ===================
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=======================================================================
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int GetINCHI( inchi_Input *inp, inchi_Output *out );
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void FreeINCHI( inchi_Output *out );
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int GetStringLength( char *p );
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int Get_inchi_Input_FromAuxInfo
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( char *szInchiAuxInfo, int bDoNotAddH, InchiInpData *pInchiInp );
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void Free_inchi_Input( inchi_Input *pInp );
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int GetStructFromINCHI( inchi_InputINCHI *inpInChI, inchi_OutputStruct *outStruct );
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int GetINCHIfromINCHI( inchi_InputINCHI *inpInChI, inchi_Output *out );
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void FreeStructFromINCHI( inchi_OutputStruct *out );
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======================================================================
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Win32 Dumpbin export information
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======================================================================
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Ordinal Hint Entry point
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1 0 000DB23E FreeINCHI
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7 1 000DB2A2 FreeStructFromINCHI
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2 2 000DB270 Free_inchi_Input
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3 3 000DB22C GetINCHI
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8 4 000DB290 GetINCHIfromINCHI
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4 5 000DB24C GetStringLength
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6 6 000DB27E GetStructFromINCHI
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5 7 000DB25A Get_inchi_Input_FromAuxInfo
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9 8 000D6960 _FreeINCHI@4
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10 9 000D69E9 _FreeStructFromINCHI@4
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11 A 000310FA _Free_inchi_Input@4
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12 B 000D6A99 _GetINCHI@8
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13 C 000DA1F3 _GetINCHIfromINCHI@8
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14 D 000DA1D6 _GetStringLength@4
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15 E 000DA9B7 _GetStructFromINCHI@8
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16 F 00030ED1 _Get_inchi_Input_FromAuxInfo@12
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=======================================================================
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/* Currently there is no callback function for aborting, progress, etc. */
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#endif /* __INHCH_API_H__ */
added
removed
src/formats/inchi_api.h
