2
* International Chemical Identifier (InChI)
4
* Software version 1.03
7
* Originally developed at NIST
8
* Modifications and additions by IUPAC and the InChI Trust
10
* The InChI library and programs are free software developed under the
11
* auspices of the International Union of Pure and Applied Chemistry (IUPAC);
12
* you can redistribute this software and/or modify it under the terms of
13
* the GNU Lesser General Public License as published by the Free Software
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* http://www.opensource.org/licenses/lgpl-2.1.php
19
#ifndef __INHCH_API_H__
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#define __INHCH_API_H__
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/*^^^ Post-1.02b fix - thanks to David Foss */
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#ifndef FIND_RING_SYSTEMS
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#define FIND_RING_SYSTEMS 1
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#ifndef FIND_RINS_SYSTEMS_DISTANCES
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#define FIND_RINS_SYSTEMS_DISTANCES 0
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/* radical definitions */
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typedef enum tagINCHIRadical {
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INCHI_RADICAL_NONE = 0,
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INCHI_RADICAL_SINGLET = 1,
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INCHI_RADICAL_DOUBLET = 2,
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INCHI_RADICAL_TRIPLET = 3
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/* bond type definitions */
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typedef enum tagINCHIBondType {
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INCHI_BOND_TYPE_NONE = 0,
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INCHI_BOND_TYPE_SINGLE = 1,
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INCHI_BOND_TYPE_DOUBLE = 2,
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INCHI_BOND_TYPE_TRIPLE = 3,
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INCHI_BOND_TYPE_ALTERN = 4 /* avoid by all means */
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/* 2D stereo definitions */
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typedef enum tagINCHIBondStereo2D {
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/* stereocenter-related; positive: the sharp end points to this atom */
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INCHI_BOND_STEREO_NONE = 0,
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INCHI_BOND_STEREO_SINGLE_1UP = 1,
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INCHI_BOND_STEREO_SINGLE_1EITHER = 4,
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INCHI_BOND_STEREO_SINGLE_1DOWN = 6,
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/* stereocenter-related; negative: the sharp end points to the opposite atom */
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INCHI_BOND_STEREO_SINGLE_2UP = -1,
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INCHI_BOND_STEREO_SINGLE_2EITHER = -4,
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INCHI_BOND_STEREO_SINGLE_2DOWN = -6,
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/* stereobond-related */
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INCHI_BOND_STEREO_DOUBLE_EITHER = 3 /* unknown stereobond geometry */
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/*************************************************************************
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* Notes on using INCHI_BOND_STEREO_SINGLE_* from inchi_BondStereo2D *
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* These stereo markings are used by InChI to characterize a stereogenic *
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* atom if and only if all neighbors of this atom have same z-coordinate *
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* as this atom (that is, in case of 2D fragment). *
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* The only exception is INCHI_BOND_STEREO_SINGLE_?EITHER marking which *
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* always assigns to the atom an "unknown" parity (u). *
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* Note the behavior which is default for InChI software v. 1.03/1.02std *
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* (at -NEWPSOFF option is not supplied) 2D stereo interpretation: *
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* only bonds that have sharp end pointing to the stereogenic atom are *
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* considered as being out of plane and only sharp ends of *
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* INCHI_BOND_STEREO_SINGLE_?EITHER bonds are considered to determine *
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* whether the stereochemistry is unknown. *
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*************************************************************************/
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/* sizes definitions */
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#define MAXVAL 20 /* max number of bonds per atom */
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#define ATOM_EL_LEN 6 /* length of ASCIIZ element symbol field */
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#define NUM_H_ISOTOPES 3 /* number of hydrogen isotopes: protium, D, T */
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#define ISOTOPIC_SHIFT_FLAG 10000 /* add to isotopic mass if isotopic_mass = */
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/* (isotopic mass - average atomic mass) */
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#define ISOTOPIC_SHIFT_MAX 100 /* max abs(isotopic mass - average atomic mass) */
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#ifndef INCHI_US_CHAR_DEF
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typedef signed char S_CHAR;
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typedef unsigned char U_CHAR;
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#define INCHI_US_CHAR_DEF
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#ifndef INCHI_US_SHORT_DEF
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typedef signed short S_SHORT;
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typedef unsigned short U_SHORT;
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#define INCHI_US_SHORT_DEF
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typedef S_SHORT AT_NUM; /* atom number; starts from 0 */
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/*************************************************
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* A T O M S a n d C O N N E C T I V I T Y
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*************************************************/
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typedef struct tagInchiAtom {
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/* atom coordinates */
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AT_NUM neighbor[MAXVAL]; /* adjacency list: ordering numbers of */
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/* the adjacent atoms, >= 0 */
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S_CHAR bond_type[MAXVAL]; /* inchi_BondType */
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S_CHAR bond_stereo[MAXVAL]; /* inchi_BondStereo2D; negative if the */
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/* sharp end points to opposite atom */
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/* other atom properties */
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char elname[ATOM_EL_LEN]; /* zero-terminated chemical element name:*/
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/* "H", "Si", etc. */
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AT_NUM num_bonds; /* number of neighbors, bond types and bond*/
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/* stereo in the adjacency list */
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S_CHAR num_iso_H[NUM_H_ISOTOPES+1]; /* implicit hydrogen atoms */
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/* [0]: number of implicit non-isotopic H
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(exception: num_iso_H[0]=-1 means INCHI
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adds implicit H automatically),
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[1]: number of implicit isotopic 1H (protium),
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[2]: number of implicit 2H (deuterium),
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[3]: number of implicit 3H (tritium) */
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AT_NUM isotopic_mass; /* 0 => non-isotopic; isotopic mass or */
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/* ISOTOPIC_SHIFT_FLAG + mass - (average atomic mass) */
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S_CHAR radical; /* inchi_Radical */
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S_CHAR charge; /* positive or negative; 0 => no charge */
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/*******************************************************************
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* Notes: 1. Atom ordering numbers (i, k, and atom[i].neighbor[j] below)
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* start from zero; max. ordering number is (num_atoms-1).
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* 2. inchi_Atom atom[i] is connected to the atom[atom[i].neighbor[j]]
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* by a bond that has type atom[i].bond_type[j] and 2D stereo type
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* atom[i].bond_stereo[j] (in case of no stereo
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* atom[i].bond_stereo[j] = INCHI_BOND_STEREO_NONE)
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* Index j is in the range 0 <= j <= (atom[i].num_bonds-1)
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* 3. Any connection (represented by atom[i].neighbor[j],
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* atom[i].bond_type[j], and atom[i].bond_stereo[j])
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* should be present in one or both adjacency list:
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* if k = atom[i].neighbor[j] then i may or may not be present in
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* atom[k].neighbor[] list. For example, the adjacency lists may be
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* populated with only such neighbors that atom[i].neighbor[j] < i
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* All elements of an adjacency list must be different, that is,
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* a bond must be specified in an adjacency list only once.
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* 4. in Molfiles usually
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* (number of implicit H) = Valence - SUM(bond_type[])
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* 5. Seemingly illogical order of the inchi_Atom members was
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* chosen in an attempt to avoid alignment problems when
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* accessing inchi_Atom from unrelated to C programming
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* languages such as Visual Basic.
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*******************************************************************/
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/*******************************************************************
167
0D Stereo Parity and Type definitions
168
*******************************************************************
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o Below #A is the ordering number of atom A, starting from 0
172
o See parity values corresponding to 'o', 'e', and 'u' in
173
inchi_StereoParity0D definition below)
175
=============================================
176
stereogenic bond >A=B< or cumulene >A=C=C=B<
177
=============================================
179
neighbor[4] : {#X,#A,#B,#Y} in this order
180
X central_atom : NO_ATOM
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\ X Y type : INCHI_StereoType_DoubleBond
186
parity= 'e' parity= 'o' unknown parity = 'u'
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o Atoms A and B in cumulenes MUST be connected by a chain of double bonds;
191
atoms A and B in a stereogenic 'double bond' may be connected by a double,
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single, or alternating bond.
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o One atom may belong to up to 3 stereogenic bonds (i.g. in a fused
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o Multiple stereogenic bonds incident to any given atom should
196
either all except possibly one have (possibly different) defined
197
parities ('o' or 'e') or should all have an unknown parity 'u'.
199
Note on parities of alternating stereobonds
200
===========================================
202
In large rings (see Fig. 1, all // \\
203
atoms are C) all alternating bonds B--C F--G
204
are treated as stereogenic. // \\
205
To avoid "undefined" bond parities A H
206
for bonds BC, DE, FG, HI, JK, LM, AN \ /
207
it is recommended to mark them with N==M J==I
210
Such a marking will make
211
the stereochemical layer unambiguous
212
and it will be different from the B--C F--G
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stereochemical layer of the second // \\ // \\
214
structure (Fig. 2). A D--E H
217
By default, double and alternating \ /
218
bonds in 8-member and greater rings L==K Fig. 2
219
are treated by InChI as stereogenic.
222
=============================================
224
=============================================
228
X neighbor[4] : {#W, #X, #Y, #Z}
230
W--A--Y type : INCHI_StereoType_Tetrahedral
233
parity: if (X,Y,Z) are clockwize when seen from W then parity is 'e' otherwise 'o'
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Example (see AXYZW above): if W is above the plane XYZ then parity = 'e'
238
Y Y neighbor[4] : {#A, #X, #Y, #Z}
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X--A (e.g. O=S ) type : INCHI_StereoType_Tetrahedral
244
parity: if (X,Y,Z) are clockwize when seen from A then parity is 'e',
247
Example (see AXYZ above): if A is above the plane XYZ then parity = 'e'
248
This approach may be used also in case of an implicit H attached to A.
250
=============================================
252
=============================================
254
X Y neighbor[4] : {#X,#A,#B,#Y}
255
\ / central_atom : #C
256
A=C=B type : INCHI_StereoType_Allene
260
when seen from A along A=C=B: X-A Y-A
264
parity: if A, B, Y are clockwise when seen from X then parity is 'e',
267
Example (see XACBY above): if X on the diagram is above the plane ABY
272
o Atoms A and B in allenes MUST be connected by a chain of double bonds;
274
==============================================
275
Note. Correspondence to CML 0D stereo parities
276
==============================================
277
a list of 4 atoms corresponds to CML atomRefs4
281
CML atomParity > 0 <=> INCHI_PARITY_EVEN
282
CML atomParity < 0 <=> INCHI_PARITY_ODD
284
| 1 1 1 1 | where xW is x-coordinate of
285
| xW xX xY xZ | atom W, etc. (xyz is a
286
CML atomParity = determinant | yW yX yY yZ | 'right-handed' Cartesian
287
| zW zX xY zZ | coordinate system)
289
allene (not yet defined in CML)
290
===============================
291
the parity corresponds to the sign of the following determinant
292
in exactly same way as for tetrahedral atoms:
294
| 1 1 1 1 | where bonds and neighbor[4] array are
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| xX xA xB xY | same as defined above for allenes
296
| yX yA yB yY | Obviously, the parity is same for
297
| zX zA xB zY | {#X,#A,#B,#Y} and {#Y,#B,#A,#X}
298
because of the even number of column permutations.
300
stereogenic double bond and (not yet defined in CML) cumulenes
301
==============================================================
302
CML 'C' (cis) <=> INCHI_PARITY_ODD
303
CML 'T' (trans) <=> INCHI_PARITY_EVEN
306
How InChI uses 0D parities
307
==========================
309
1. 0D parities are used if all atom coordinates are zeroes.
313
2. 0D parities are used for Stereobonds, Allenes, or Cumulenes if:
315
2a. A bond to the end-atom is shorter than MIN_BOND_LEN=0.000001
316
2b. A ratio of two bond lengths to the end-atom is smaller than MIN_SINE=0.03
317
2c. In case of a linear fragment X-A=B end-atom A is treated as satisfying 2a-b
319
0D parities are used if 2a or 2b or 2c applies to one or both end-atoms.
321
3. 0D parities are used for Tetrahedral Atoms if at least one of 3a-c is true:
323
3a. One of bonds to the central atom is shorter than MIN_BOND_LEN=0.000001
324
3b. A ratio of two bond lengths to the central atom is smaller than MIN_SINE=0.03
325
3c. The four neighbors are almost in one plane or the central atom and
326
its only 3 explicit neighbors are almost in one plane
328
Notes on 0D parities and 'undefined' stereogenic elements
329
=========================================================
331
If 0D parity is to be used according to 1-3 but CH3 CH3
332
has not been provided then the corresponding \ /
333
stereogenic element is considered 'undefined'. C=CH
335
For example, if in the structure (Fig. 3) H
336
the explicit H has been moved so that it Fig. 3
337
has same coordinates as atom >C= (that is,
338
the length of the bond H-C became zero)
339
then the double bond is assigned 'undefined' CH3 CH3
340
parity which by default is omitted from the \ /
343
However, the structure on Fig. 4 will have double Fig. 4
344
bond parity 'o' and its parity in the Identifier is (-).
346
Notes on 0D parities in structures containing metals
347
====================================================
348
Since InChI disconnects bonds to metals the 0D parities upon the
349
disconnection may change in several different ways:
351
1) previously non-stereogenic bond may become stereogenic:
354
CH==CH disconnection CH==CH
358
before the disconnection: after the disconnection:
359
atoms C have valence=5 and the double bond may become
360
the double bond is not stereogenic
361
recognized as stereogenic
363
2) previously stereogenic bond may become non-stereogenic:
367
N==C disconnection (-)N==C
370
3) Oddball structures, usually resulting from projecting 3D
371
structures on the plane, may contain fragment like that
376
| X / disconnection / /
380
(X stands for bond intersection)
382
A-C=C-B parity is A-C=C-B parity is
383
trans (e) cis (o) or undefined
384
because the bond because C valence = 3,
385
orientation is same not 4.
389
\ / Removal of M from the structure
390
C===C on Fig. 5 changes the geometry from trans
392
M' B Removal of M and M' from the structure
393
Fig. 6 on Fig. 6 does not change the A-C=C-B
394
geometry: it is trans.
396
To resolve the problem InChI API accepts the second parity
397
corresponding to the metal-disconnected structure.
398
To store both bond parities use left shift by 3 bits:
400
inchi_Stereo0D::parity = ParityOfConnected | (ParityOfDisconnected<<3)
402
In case when only disconnected structure parity exists set
403
ParityOfConnected = INCHI_PARITY_UNDEFINED.
404
This is the only case when INCHI_PARITY_UNDEFINED parity
405
may be fed to the InChI.
407
In cases when the bond parity in a disconnected structure exists and
408
differs from the parity in the connected structure the atoms A and B
409
should be non-metals.
411
****************************************************************************/
413
#define NO_ATOM (-1) /* non-existent (central) atom */
415
/* 0D parity types */
416
typedef enum tagINCHIStereoType0D {
417
INCHI_StereoType_None = 0,
418
INCHI_StereoType_DoubleBond = 1,
419
INCHI_StereoType_Tetrahedral = 2,
420
INCHI_StereoType_Allene = 3
421
} inchi_StereoType0D;
424
typedef enum tagINCHIStereoParity0D {
425
INCHI_PARITY_NONE = 0,
426
INCHI_PARITY_ODD = 1, /* 'o' */
427
INCHI_PARITY_EVEN = 2, /* 'e' */
428
INCHI_PARITY_UNKNOWN = 3, /* 'u' */ /* (see also readinch.c)
429
used in: Extract0DParities, INChITo_Atom */
430
INCHI_PARITY_UNDEFINED = 4 /* '?' -- should not be used; however, see Note above */
431
} inchi_StereoParity0D;
434
/*************************************************
437
* 0D - S T E R E O (if no coordinates given)
440
*************************************************/
443
typedef struct tagINCHIStereo0D {
444
AT_NUM neighbor[4]; /* 4 atoms always */
445
AT_NUM central_atom; /* central tetrahedral atom or a central */
446
/* atom of allene; otherwise NO_ATOM */
447
S_CHAR type; /* inchi_StereoType0D */
448
S_CHAR parity; /* inchi_StereoParity0D: may be a combination of two parities: */
449
/* ParityOfConnected | (ParityOfDisconnected << 3), see Note above */
455
/*************************************************
458
* I N C h I D L L I n p u t
461
*************************************************/
464
/* Structure -> InChI, GetINCHI() / GetStdINCHI() */
465
typedef struct tagINCHI_Input {
466
/* the caller is responsible for the data allocation and deallocation */
467
inchi_Atom *atom; /* array of num_atoms elements */
468
inchi_Stereo0D *stereo0D; /* array of num_stereo0D 0D stereo elements or NULL */
469
char *szOptions; /* InChI options: space-delimited; each is preceded by */
470
/* '/' or '-' depending on OS and compiler */
471
AT_NUM num_atoms; /* number of atoms in the structure < 1024 */
472
AT_NUM num_stereo0D; /* number of 0D stereo elements */
475
/* InChI -> Structure, GetStructFromINCHI()/GetStructFromStdINCHI() */
476
typedef struct tagINCHI_InputINCHI {
477
/* the caller is responsible for the data allocation and deallocation */
478
char *szInChI; /* InChI ASCIIZ string to be converted to a strucure */
479
char *szOptions; /* InChI options: space-delimited; each is preceded by */
480
/* '/' or '-' depending on OS and compiler */
484
/*************************************************
487
* I N C h I D L L O u t p u t
490
*************************************************/
492
/* Structure -> InChI */
493
typedef struct tagINCHI_Output {
494
/* zero-terminated C-strings allocated by GetStdINCHI() */
495
/* to deallocate all of them call FreeStdINCHI() (see below) */
496
char *szInChI; /* InChI ASCIIZ string */
497
char *szAuxInfo; /* Aux info ASCIIZ string */
498
char *szMessage; /* Error/warning ASCIIZ message */
499
char *szLog; /* log-file ASCIIZ string, contains a human-readable list */
500
/* of recognized options and possibly an Error/warning message */
503
/* InChI -> Structure */
504
typedef struct tagINCHI_OutputStruct {
505
/* 4 pointers are allocated by GetStructFromINCHI()/GetStructFromStdINCHI() */
506
/* to deallocate all of them call FreeStructFromStdINCHI()/FreeStructFromStdINCHI() */
507
inchi_Atom *atom; /* array of num_atoms elements */
508
inchi_Stereo0D *stereo0D; /* array of num_stereo0D 0D stereo elements or NULL */
509
AT_NUM num_atoms; /* number of atoms in the structure < 1024 */
510
AT_NUM num_stereo0D; /* number of 0D stereo elements */
511
char *szMessage; /* Error/warning ASCIIZ message */
512
char *szLog; /* log-file ASCIIZ string, contains a human-readable list */
513
/* of recognized options and possibly an Error/warning message */
514
unsigned long WarningFlags[2][2]; /* warnings, see INCHIDIFF in inchicmp.h */
515
/* [x][y]: x=0 => Reconnected if present in InChI otherwise Disconnected/Normal
516
x=1 => Disconnected layer if Reconnected layer is present
517
y=1 => Main layer or Mobile-H
525
/*************************************************
528
* I N C h I D L L I n t e r f a c e
531
*************************************************/
533
#if (defined( _WIN32 ) && defined( _MSC_VER ) && defined(INCHI_LINK_AS_DLL) )
534
/* Win32 & MS VC ++, compile and link as a DLL */
536
/* InChI library dll */
537
#define INCHI_API __declspec(dllexport)
538
#define EXPIMP_TEMPLATE
539
#define INCHI_DECL __stdcall
541
/* calling the InChI dll program */
542
#define INCHI_API __declspec(dllimport)
543
#define EXPIMP_TEMPLATE extern
544
#define INCHI_DECL __stdcall
547
/* create a statically linked InChI library or link to an executable */
549
#define EXPIMP_TEMPLATE
553
/*^^^ Return codes for
556
Get_inchi_Input_FromAuxInfo
557
Get_std_inchi_Input_FromAuxInfo
559
GetStructFromStdINCHI
561
typedef enum tagRetValGetINCHI {
562
inchi_Ret_SKIP = -2, /* not used in InChI library */
563
inchi_Ret_EOF = -1, /* no structural data has been provided */
564
inchi_Ret_OKAY = 0, /* Success; no errors or warnings */
565
inchi_Ret_WARNING = 1, /* Success; warning(s) issued */
566
inchi_Ret_ERROR = 2, /* Error: no InChI has been created */
567
inchi_Ret_FATAL = 3, /* Severe error: no InChI has been created (typically, memory allocation failure) */
568
inchi_Ret_UNKNOWN = 4, /* Unknown program error */
569
inchi_Ret_BUSY = 5 /* Previuos call to InChI has not returned yet */
573
/*^^^ Return codes for CheckINCHI */
574
typedef enum tagRetValCheckINCHI
576
INCHI_VALID_STANDARD = 0,
577
INCHI_VALID_NON_STANDARD = -1,
578
INCHI_INVALID_PREFIX = 1,
579
INCHI_INVALID_VERSION = 2,
580
INCHI_INVALID_LAYOUT = 3,
587
/* to compile all InChI code as a C++ code #define INCHI_ALL_CPP */
588
#ifndef INCHI_ALL_CPP
595
/*^^^ InChI PREFIX */
596
#define INCHI_STRING_PREFIX "InChI="
597
#define LEN_INCHI_STRING_PREFIX 6
599
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
602
Standard InChI starts with: InChI=1S/
603
Non-standard one with: InChI=1/
604
Empty std InChI: InChI=1S//
605
Empty InChI: InChI=1//
607
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
612
/* EXPORTED FUNCTIONS */
616
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
617
GetINCHI / GetStdINCHI
620
inchi_Input is created by the user; strings in inchi_Output are allocated and deallocated by InChI
621
inchi_Output does not need to be initilized out to zeroes; see FreeNCHI()/FreeSTDINCHI() on how to deallocate it
624
Valid options for GetINCHI:
625
(use - instead of / for O.S. other than MS Windows)
627
Structure perception (compatible with stdInChI)
628
/NEWPSOFF /DoNotAddH /SNon
629
Stereo interpretation (lead to generation of non-standard InChI)
630
/SRel /SRac /SUCF /ChiralFlagON /ChiralFlagOFF
631
InChI creation options (lead to generation of non-standard InChI)
632
/SUU /SLUUD /FixedH /RecMet /KET /15T
635
GetINCHI produces standard InChI if no InChI creation/stereo modification options
636
are specified. Inveresely, if any of SUU/SLUUD/RecMet/FixedH/Ket/15T/SRel/SRac/SUCF
637
options are specified, generated InChI will be non-standard one.
640
GetStdINCHI produces standard InChI only.
641
The valid structure perception options are:
642
/NEWPSOFF /DoNotAddH /SNon
646
/AuxNone Omit auxiliary information (default: Include)
647
/Wnumber Set time-out per structure in seconds; W0 means unlimited
648
In InChI library the default value is unlimited
649
/OutputSDF Output SDfile instead of InChI
650
/WarnOnEmptyStructure
651
Warn and produce empty InChI for empty structure
652
/SaveOpt Save custom InChI creation options (non-standard InChI)
654
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
655
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetINCHI( inchi_Input *inp, inchi_Output *out );
656
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStdINCHI( inchi_Input *inp, inchi_Output *out );
660
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
661
FreeINCHI / FreeStdINCHI
663
should be called to deallocate char* pointers
664
obtained from each GetINCHI /GetStdINCHI call
666
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
667
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeINCHI ( inchi_Output *out );
668
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeStdINCHI ( inchi_Output *out );
672
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
675
helper: get string length
677
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
678
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStringLength( char *p );
681
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
682
GetStructFromINCHI / GetStructFromStdINCHI
684
inchi_Inputinchi_InputINCHI is created by the user; pointers in inchi_OutputStruct are allocated and deallocated by InChI
685
inchi_OutputStruct does not need to be initilized out to zeroes; see FreeStructFromStdINCHI() on how to deallocate it
686
Option /Inchi2Struct is not needed for GetStructFromINCHI()/GetStructFromStdINCHI()
688
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
689
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStructFromINCHI( inchi_InputINCHI *inpInChI, inchi_OutputStruct *outStruct );
690
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStructFromStdINCHI( inchi_InputINCHI *inpInChI, inchi_OutputStruct *outStruct );
693
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
694
FreeStructFromINCHI / FreeStructFromStdINCHI
696
should be called to deallocate pointers obtained from each
697
GetStructFromStdINCHI / GetStructFromINCHI
699
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
700
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeStructFromINCHI( inchi_OutputStruct *out );
701
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeStructFromStdINCHI( inchi_OutputStruct *out );
704
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
707
GetINCHIfromINCHI does same as -InChI2InChI option: converts InChI into InChI for validation purposes
708
It may also be used to filter out specific layers. For instance, /Snon would remove stereochemical layer
709
Omitting /FixedH and/or /RecMet would remove Fixed-H or Reconnected layers
710
To keep all InChI layers use options string "/FixedH /RecMet"; option /InChI2InChI is not needed
711
inchi_InputINCHI is created by the user; strings in inchi_Output are allocated and deallocated by InChI
712
inchi_Output does not need to be initilized out to zeroes; see FreeINCHI() on how to deallocate it
714
Note: there is no explicit tool to conversion from/to standard InChI
716
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
717
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetINCHIfromINCHI( inchi_InputINCHI *inpInChI, inchi_Output *out );
719
#ifndef INCHI_ALL_CPP
726
/*****************************************************************
729
* C o n v e r s i o n: InChI AuxInfo string => inchi_Input
732
*****************************************************************/
735
#define STR_ERR_LEN 256
738
typedef struct tagInchiInpData {
739
inchi_Input *pInp; /* a pointer to pInp that has all items 0 or NULL */
740
int bChiral; /* 1 => the structure was marked as chiral, 2=> not chiral, 0=> not marked */
741
char szErrMsg[STR_ERR_LEN];
744
/* to compile all InChI code as a C++ code #define INCHI_ALL_CPP */
745
#ifndef INCHI_ALL_CPP
753
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
754
Get_inchi_Input_FromAuxInfo / Get_std_inchi_Input_FromAuxInfo
757
szInchiAuxInfo: contains ASCIIZ string of InChI output for a single
758
structure or only the AuxInfo line
759
bDoNotAddH: if 0 then InChI will be allowed to add implicit H
761
if not 0, use different labels for unknown and undefined stereo
762
pInchiInp: should have a valid pointer pInchiInp->pInp to an empty
763
(all members = 0) inchi_Input structure
766
pInchiInp: The following members of pInp may be filled during the call:
767
atom, num_atoms, stereo0D, num_stereo0D
768
Return value: see RetValGetINCHI
770
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
771
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL Get_inchi_Input_FromAuxInfo(
772
char *szInchiAuxInfo,
774
int bDiffUnkUndfStereo,
775
InchiInpData *pInchiInp );
776
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL Get_std_inchi_Input_FromAuxInfo( char *szInchiAuxInfo,
778
InchiInpData *pInchiInp );
782
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
783
Free_inchi_Input / Free_std_inchi_Input
785
To deallocate and write zeroes into the changed members of pInchiInp->pInp call
786
Free_std_inchi_Input( inchi_Input *pInp )
788
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
789
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL Free_inchi_Input( inchi_Input *pInp );
790
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL Free_std_inchi_Input( inchi_Input *pInp );
794
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
797
Check if the string represents valid InChI/standard InChI.
800
strict if 0, just briefly check for proper layout (prefix, version, etc.)
801
The result may not be strict.
802
If not 0, try to perform InChI2InChI conversion and
803
returns success if a resulting InChI string exactly match source.
804
The result may be 'false alarm' due to imperfectness of conversion.
808
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
809
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL CheckINCHI(const char *szINCHI, const int strict);
812
#ifndef INCHI_ALL_CPP
820
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
829
The InChIKey is a character signature based on a hash code of the InChI string.
830
Standard InChIKey is produced out of standard InChI.
831
Non-standard InChIKey is produced out of non-standard InChI.
833
AAAAAAAAAAAAAA-BBBBBBBBCD-P
836
InChIKey layout is as follows:
839
First block (14 letters)
840
Encodes molecular skeleton (connectivity)
843
Second block (8 letters)
844
Encodes tautomers, stereochemistry, isotopomers, reconnected layer
849
InChI version ('A' for 1)
850
P - (de)protonation flag
851
Protonization encoding:
853
O +1 P +2 Q +3 R +4 S +5 T +6 U +7 V +8 W +9 X +10 Y +11 Z +12
854
M -1 L-2 K -3 J -4 I -5 H -6 G -7 F -8 E -9 D -10 C -11 B -12
858
All symbols except delimiter (dash, that is, minus) are uppercase English
859
letters representing a "base 26" encoding.
861
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
864
/*^^^ Return codes for key generation procedure */
865
#define INCHIKEY_OK 0
866
#define INCHIKEY_UNKNOWN_ERROR 1
867
#define INCHIKEY_EMPTY_INPUT 2
868
#define INCHIKEY_INVALID_INCHI_PREFIX 3
869
#define INCHIKEY_NOT_ENOUGH_MEMORY 4
870
#define INCHIKEY_INVALID_INCHI 20
871
#define INCHIKEY_INVALID_STD_INCHI 21
874
/*^^^ Return codes for CheckINCHIKey */
875
typedef enum tagRetValGetINCHIKey
877
INCHIKEY_VALID_STANDARD = 0,
878
INCHIKEY_VALID_NON_STANDARD = -1,
879
INCHIKEY_INVALID_LENGTH = 1,
880
INCHIKEY_INVALID_LAYOUT = 2,
881
INCHIKEY_INVALID_VERSION = 3
882
} RetValCheckINCHIKeyv;
886
/* EXPORTED FUNCTIONS */
890
/* To compile all InChI code as a C++ code #define INCHI_ALL_CPP */
892
#ifndef INCHI_ALL_CPP
900
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
903
Calculate InChIKey by InChI string.
909
=1 calculate hash extension (up to 256 bits; 1st block)
911
=1 calculate hash extension (up to 256 bits; 2nd block)
916
The user-supplied buffer szINCHIKey should be at least 28 bytes long.
918
hash extension (up to 256 bits; 1st block) string
919
Caller should allocate space for 64 characters + trailing NULL
921
hash extension (up to 256 bits; 2nd block) string
922
Caller should allocate space for 64 characters + trailing NULL
927
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
928
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetINCHIKeyFromINCHI(const char* szINCHISource,
937
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
938
GetStdINCHIKeyFromStdINCHI
940
"Standard" counterpart
942
For compatibility with v. 1.02std, no extra hash calculation is allowed.
943
To calculate extra hash(es), use GetINCHIKeyFromINCHI with stdInChI as input.
945
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
946
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStdINCHIKeyFromStdINCHI(const char* szINCHISource,
950
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
953
Check if the string represents valid InChIKey.
956
source InChIKey string
960
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
961
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL CheckINCHIKey(const char *szINCHIKey);
963
#ifndef INCHI_ALL_CPP
971
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
973
Modularized InChI generation API
977
Note. Functions with STDINCHIGEN prefix are
978
retained for compatibility with v. 1.02std
980
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
985
/*^^^ Data structures holding intermediate (normalization) results */
987
#ifndef MAX_NUM_STEREO_ATOM_NEIGH
988
#define MAX_NUM_STEREO_ATOM_NEIGH 4
990
#ifndef MAX_NUM_STEREO_BONDS
991
#define MAX_NUM_STEREO_BONDS 3
994
#define INCHI_NUM 2 /* = array size; member indexes: */
998
typedef unsigned short AT_NUMBR;
999
typedef signed short NUM_HS;
1000
typedef unsigned long INCHI_MODES;
1002
typedef struct tagNormAtom
1004
char elname[ATOM_EL_LEN]; /* chem. element name */
1005
U_CHAR el_number; /* number of the element in the Periodic Table */
1006
AT_NUMBR neighbor[MAXVAL]; /* positions (from 0) of the neighbors in the NORM_ATOM array */
1007
AT_NUMBR orig_at_number; /* original atom number, starts from 1 */
1008
AT_NUMBR orig_compt_at_numb; /* atom number within a component before terminal H removal */
1009
S_CHAR bond_stereo[MAXVAL]; /* 1=Up,4=Either,6=Down (this atom is at the pointing wedge)
1010
negative => on the opposite side of the wedge; 3=Either double bond */
1011
U_CHAR bond_type[MAXVAL]; /* 1=single, 2=double, 3=triple, 4=1/2 (bond order is 1 or 2) */
1012
/* 5=1/2/3, 6=1/3, 7=2/3, 8=tautomeric, 9=1/2 non-stereogenic */
1014
S_CHAR valence; /* number of bonds = number of neighbors not greater than MAXVAL */
1015
S_CHAR chem_bonds_valence; /* sum of bond types (1,2,3); type 4 needs special treatment */
1016
S_CHAR num_H; /* number of adjacent implicit hydrogen atoms including D and T */
1017
S_CHAR num_iso_H[NUM_H_ISOTOPES];/* number of adjacent implicit 1H(protium), 2H(D), 3H(T) < 16 */
1018
S_CHAR iso_atw_diff; /* =0 => natural isotopic abundances */
1019
/* >0 => (isotopic mass) - (rounded average atomic mass) + 1 */
1020
/* <0 => (isotopic mass) - (rounded average atomic mass) */
1021
S_CHAR charge; /* charge */
1022
S_CHAR radical; /* RADICAL_SINGLET, RADICAL_DOUBLET, or RADICAL_TRIPLET */
1023
S_CHAR bAmbiguousStereo; /* flag of detected stereo ambiguity */
1024
S_CHAR cFlags; /* AT_FLAG_ISO_H_POINT: atom may have exchangeable isotopic H */
1025
AT_NUMBR at_type; /* ATT_NONE, ATT_ACIDIC, etc. See InChI normalization code */
1026
AT_NUMBR component; /* number of the structure component > 0 */
1027
AT_NUMBR endpoint; /* id of a tautomeric group */
1028
AT_NUMBR c_point; /* id of a positive charge group */
1029
double x; /* x coordinate */
1030
double y; /* y coordinate */
1031
double z; /* x coordinate */
1032
/*--------- 0D parities ----------*/
1033
S_CHAR bUsed0DParity; /* bit=1 => stereobond; bit=2 => stereocenter */
1034
/*----- tetrahedral stereo parity */
1035
S_CHAR p_parity; /* tetrahedral (sp3) cml parity */
1036
AT_NUMBR p_orig_at_num[MAX_NUM_STEREO_ATOM_NEIGH]; /* orig_at_number of each neighbor > 0; 0=> no neighbor */
1037
/*----- stereo bond (SB) parities */
1038
S_CHAR sb_ord[MAX_NUM_STEREO_BONDS]; /* neighbor[] index of another end of this SB, starts from 0 */
1039
S_CHAR sn_ord[MAX_NUM_STEREO_BONDS]; /* neighbor[] index of a bond that is not this SB; starts from 0;
1040
-1 means the neighbor is a removed explicit H */
1041
/* atoms on both ends of a stereobond have same parity => trans/T/E/2, diff. parities => cis/C/Z/1 */
1042
S_CHAR sb_parity[MAX_NUM_STEREO_BONDS]; /* parities of stereobonds (sp2) incident to this atom */
1043
AT_NUMBR sn_orig_at_num[MAX_NUM_STEREO_BONDS]; /* orig_at_number of sn_ord[] neighbor > 0 */
1045
#if( FIND_RING_SYSTEMS == 1 )
1046
S_CHAR bCutVertex; /* is the atom a cut-vertex or not */
1047
AT_NUMBR nRingSystem; /* starts from 1; number of a ring system */
1048
AT_NUMBR nNumAtInRingSystem; /* number of atoms in a ring system to which this at belongs */
1049
AT_NUMBR nBlockSystem; /* ambiguous if the atom is a cut-vertex: better apply this to bonds */
1051
#if( FIND_RINS_SYSTEMS_DISTANCES == 1 )
1052
AT_NUMBR nDistanceFromTerminal; /* not used */
1060
typedef struct tagNormAtomData
1062
NORM_ATOM *at; /* atom list */
1063
NORM_ATOM *at_fixed_bonds; /* atom list with added or removed protons only */
1064
int num_at; /* number of atoms except removed terminal H */
1065
int num_removed_H; /* number of removed H; at[] has (num_at+num_removed_H) elements */
1067
int num_isotopic; /* number of isotopic atoms */
1068
int bExists; /* for internal use */
1069
int bDeleted; /* for internal use */
1070
int bHasIsotopicLayer;
1072
int bTautPreprocessed; /* for internal use */
1073
int nNumRemovedProtons;
1074
NUM_HS nNumRemovedProtonsIsotopic[NUM_H_ISOTOPES];
1075
/* isotopic composition of removed protons, not included in num_iso_H[] */
1076
NUM_HS num_iso_H[NUM_H_ISOTOPES];
1077
/* isotopic H on tautomeric atoms and those
1078
in nIsotopicEndpointAtomNumber */
1079
INCHI_MODES bTautFlags; /* for internal use */
1080
INCHI_MODES bTautFlagsDone; /* for internal use */
1081
INCHI_MODES bNormalizationFlags;/* for internal use */
1085
typedef struct tagINCHIGEN_DATA
1088
char pStrErrStruct[STR_ERR_LEN]; /* intermediate log (warning/error report) */
1089
int num_components[INCHI_NUM]; /* number of allocated INChI, INChI_Aux data structures */
1090
/* index=0 => disconnected, 1 => reconnected structure */
1092
/*^^^ The results of normalization stage */
1093
/*^^^ for each member of pair disconnected/reconnected structures: */
1094
NORM_ATOMS *NormAtomsNontaut[INCHI_NUM];
1095
NORM_ATOMS *NormAtomsTaut[INCHI_NUM];
1100
/*^^^ InChI Generator Handle */
1102
typedef void* INCHIGEN_HANDLE;
1107
/* EXPORTED FUNCTIONS */
1111
/* to compile all InChI code as a C++ code #define INCHI_ALL_CPP */
1112
#ifndef INCHI_ALL_CPP
1120
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
1121
INCHIGEN_Create / STDINCHIGEN_Create
1123
InChI Generator: create generator
1124
Returns handle of generator object or NULL on failure
1126
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
1127
EXPIMP_TEMPLATE INCHI_API
1128
INCHIGEN_HANDLE INCHI_DECL INCHIGEN_Create(void);
1129
EXPIMP_TEMPLATE INCHI_API
1130
INCHIGEN_HANDLE INCHI_DECL STDINCHIGEN_Create(void);
1134
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
1135
INCHIGEN_Setup / STDINCHIGEN_Setup
1137
InChI Generator: setup
1139
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
1140
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL INCHIGEN_Setup(INCHIGEN_HANDLE HGen,
1141
INCHIGEN_DATA * pGenData,
1142
inchi_Input * pInp);
1143
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL STDINCHIGEN_Setup(INCHIGEN_HANDLE HGen,
1144
INCHIGEN_DATA * pGenData,
1145
inchi_Input * pInp);
1149
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
1150
INCHIGEN_DoNormalization / STDINCHIGEN_DoNormalization
1152
InChI Generator: structure normalization stage
1154
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
1155
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL INCHIGEN_DoNormalization(INCHIGEN_HANDLE HGen,
1156
INCHIGEN_DATA * pGenData);
1157
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL STDINCHIGEN_DoNormalization(INCHIGEN_HANDLE HGen,
1158
INCHIGEN_DATA * pGenData);
1162
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
1163
INCHIGEN_DoCanonicalization / STDINCHIGEN_DoCanonicalization
1165
InChI Generator: structure canonicalization stage
1167
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
1168
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL INCHIGEN_DoCanonicalization
1169
(INCHIGEN_HANDLE HGen, INCHIGEN_DATA * pGenData);
1170
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL STDINCHIGEN_DoCanonicalization
1171
(INCHIGEN_HANDLE HGen, INCHIGEN_DATA * pGenData);
1175
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
1176
INCHIGEN_DoSerialization / STDINCHIGEN_DoSerialization
1178
InChI Generator: InChI serialization stage
1180
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
1181
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL INCHIGEN_DoSerialization(INCHIGEN_HANDLE HGen,
1182
INCHIGEN_DATA * pGenData,
1183
inchi_Output * pResults);
1184
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL STDINCHIGEN_DoSerialization(INCHIGEN_HANDLE HGen,
1185
INCHIGEN_DATA * pGenData,
1186
inchi_Output * pResults);
1190
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
1191
INCHIGEN_DoSerialization / STDINCHIGEN_DoSerialization
1193
InChI Generator: reset stage (use before get next structure)
1195
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
1196
EXPIMP_TEMPLATE INCHI_API
1197
void INCHI_DECL INCHIGEN_Reset(INCHIGEN_HANDLE HGen,
1198
INCHIGEN_DATA * pGenData,
1199
inchi_Output * pResults);
1200
EXPIMP_TEMPLATE INCHI_API
1201
void INCHI_DECL STDINCHIGEN_Reset(INCHIGEN_HANDLE HGen,
1202
INCHIGEN_DATA * pGenData,
1203
inchi_Output * pResults);
1207
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
1208
INCHIGEN_DoSerialization / STDINCHIGEN_DoSerialization
1210
InChI Generator: destroy generator
1212
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
1213
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL INCHIGEN_Destroy(INCHIGEN_HANDLE HGen);
1214
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL STDINCHIGEN_Destroy(INCHIGEN_HANDLE HGen);
1220
#ifndef INCHI_ALL_CPP
1228
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
1230
Prototypes for C calling conventions:
1232
int GetINCHI( inchi_Input *inp, inchi_Output *out );
1233
int GetStdINCHI( inchi_Input *inp, inchi_Output *out );
1234
void FreeINCHI( inchi_Output *out );
1235
void FreeStdINCHI( inchi_Output *out );
1236
int GetStringLength( char *p );
1237
int Get_inchi_Input_FromAuxInfo
1238
( char *szInchiAuxInfo, int bDoNotAddH, int bDiffUnkUndfStereo, InchiInpData *pInchiInp );
1239
int Get_std_inchi_Input_FromAuxInfo
1240
( char *szInchiAuxInfo, int bDoNotAddH, int bDiffUnkUndfStereo,InchiInpData *pInchiInp );
1241
void Free_inchi_Input( inchi_Input *pInp );
1242
void Free_std_inchi_Input( inchi_Input *pInp );
1243
int GetStructFromINCHI( inchi_InputINCHI *inpInChI, inchi_OutputStruct *outStruct );
1244
int GetStructFromStdINCHI( inchi_InputINCHI *inpInChI, inchi_OutputStruct *outStruct );
1245
void FreeStructFromStdINCHI( inchi_OutputStruct *out );
1247
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
1250
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
1252
Win32 Dumpbin export information
1254
ordinal hint RVA name
1256
1 0 000B7EAB CheckINCHI
1257
2 1 000B7221 CheckINCHIKey
1258
3 2 000B7C62 FreeINCHI
1259
4 3 000B7B04 FreeStdINCHI
1260
5 4 000B72B7 FreeStructFromINCHI
1261
6 5 000B7BC2 FreeStructFromStdINCHI
1262
7 6 000B7E33 Free_inchi_Input
1263
8 7 000B7C58 Free_std_inchi_Input
1264
9 8 000B727B GetINCHI
1265
10 9 000B75B4 GetINCHIKeyFromINCHI
1266
11 A 000B757D GetINCHIfromINCHI
1267
12 B 000B8211 GetStdINCHI
1268
13 C 000B7F0A GetStdINCHIKeyFromStdINCHI
1269
14 D 000B77CB GetStringLength
1270
15 E 000B7CA3 GetStructFromINCHI
1271
16 F 000B778A GetStructFromStdINCHI
1272
17 10 000B7DAC Get_inchi_Input_FromAuxInfo
1273
18 11 000B7D6B Get_std_inchi_Input_FromAuxInfo
1274
19 12 000B7D6B INCHIGEN_Create
1275
20 13 000B7F2D INCHIGEN_Destroy
1276
21 14 000B7F23 INCHIGEN_DoCanonicalization
1277
22 15 000B7F23 INCHIGEN_DoNormalization
1278
23 16 000B714A INCHIGEN_DoSerialization
1279
24 17 000B7FCD INCHIGEN_Reset
1280
25 18 000B7FCD INCHIGEN_Setup
1281
26 19 000B7EA6 STDINCHIGEN_Create
1282
27 1A 000B7EA6 STDINCHIGEN_Destroy
1283
28 1B 000B711D STDINCHIGEN_DoCanonicalization
1284
29 1C 000B7073 STDINCHIGEN_DoNormalization
1285
30 1D 000B7FC3 STDINCHIGEN_DoSerialization
1286
31 1E 000B7668 STDINCHIGEN_Reset
1287
32 1F 000B7438 STDINCHIGEN_Setup
1289
33 20 000B7DFC _CheckINCHI@8
1290
34 21 000B7802 _CheckINCHIKey@4
1291
35 22 000B7F73 _FreeINCHI@4
1292
36 23 000B7F82 _FreeStdINCHI@4
1293
37 24 000B75E1 _FreeStructFromINCHI@4
1294
38 25 000B7B81 _FreeStructFromStdINCHI@4
1295
39 26 000B7B86 _Free_inchi_Input@4
1296
40 27 000B7A96 _Free_std_inchi_Input@4
1297
41 28 000B7B5E _GetINCHI@8
1298
42 29 000B7285 _GetINCHIKeyFromINCHI@24
1299
43 2A 000B758C _GetINCHIfromINCHI@8
1300
44 2B 000B7CDA _GetStdINCHI@8
1301
45 2C 000B7979 _GetStdINCHIKeyFromStdINCHI@8
1302
46 2D 000B7BA4 _GetStringLength@4
1303
47 2E 000B70A5 _GetStructFromINCHI@8
1304
48 2F 000B79B0 _GetStructFromStdINCHI@8
1305
49 30 000B8022 _Get_inchi_Input_FromAuxInfo@16
1306
50 31 000B76E0 _Get_std_inchi_Input_FromAuxInfo@12
1307
51 32 000B7230 _INCHIGEN_Create@0
1308
52 33 000B760E _INCHIGEN_Destroy@4
1309
53 34 000B7087 _INCHIGEN_DoCanonicalization@8
1310
54 35 000B70B4 _INCHIGEN_DoNormalization@8
1311
55 36 000B72D5 _INCHIGEN_DoSerialization@12
1312
56 37 000B7FE1 _INCHIGEN_Reset@12
1313
57 38 000B7163 _INCHIGEN_Setup@12
1314
58 39 000B7159 _STDINCHIGEN_Create@0
1315
59 3A 000B78A7 _STDINCHIGEN_Destroy@4
1316
60 3B 000B72F3 _STDINCHIGEN_DoCanonicalization@8
1317
61 3C 000B737A _STDINCHIGEN_DoNormalization@8
1318
62 3D 000B7B72 _STDINCHIGEN_DoSerialization@12
1319
63 3E 000B7654 _STDINCHIGEN_Reset@12
1320
64 3F 000B75FF _STDINCHIGEN_Setup@12
1323
Note. Currently there is no callback function for aborting, progress, etc.
1325
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
1327
#endif /* __INHCH_API_H__ */
added
removed
include/inchi103/inchi_api.h
