1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148
|
/*
* International Chemical Identifier (InChI)
* Version 1
* Software version 1.02-beta
* August 23, 2007
* Developed at NIST
*
* The InChI library and programs are free software developed under the
* auspices of the International Union of Pure and Applied Chemistry (IUPAC);
* you can redistribute this software and/or modify it under the terms of
* the GNU Lesser General Public License as published by the Free Software
* Foundation:
* http://www.opensource.org/licenses/lgpl-license.php
*/
#ifndef __INHCH_API_H__
#define __INHCH_API_H__
/* radical definitions */
typedef enum tagINCHIRadical {
INCHI_RADICAL_NONE = 0,
INCHI_RADICAL_SINGLET = 1,
INCHI_RADICAL_DOUBLET = 2,
INCHI_RADICAL_TRIPLET = 3
} inchi_Radical;
/* bond type definitions */
typedef enum tagINCHIBondType {
INCHI_BOND_TYPE_NONE = 0,
INCHI_BOND_TYPE_SINGLE = 1,
INCHI_BOND_TYPE_DOUBLE = 2,
INCHI_BOND_TYPE_TRIPLE = 3,
INCHI_BOND_TYPE_ALTERN = 4 /* avoid by all means */
} inchi_BondType;
/* 2D stereo definitions */
typedef enum tagINCHIBondStereo2D {
/* stereocenter-related; positive: the sharp end points to this atom */
INCHI_BOND_STEREO_NONE = 0,
INCHI_BOND_STEREO_SINGLE_1UP = 1,
INCHI_BOND_STEREO_SINGLE_1EITHER = 4,
INCHI_BOND_STEREO_SINGLE_1DOWN = 6,
/* stereocenter-related; negative: the sharp end points to the opposite atom */
INCHI_BOND_STEREO_SINGLE_2UP = -1,
INCHI_BOND_STEREO_SINGLE_2EITHER = -4,
INCHI_BOND_STEREO_SINGLE_2DOWN = -6,
/* stereobond-related */
INCHI_BOND_STEREO_DOUBLE_EITHER = 3 /* unknown stereobond geometry */
} inchi_BondStereo2D;
/*************************************************************************
* Notes on using INCHI_BOND_STEREO_SINGLE_* from inchi_BondStereo2D *
* *
* These stereo markings are used by InChI to characterize a stereogenic *
* atom if and only if all neighbors of this atom have same z-coordinate *
* as this atom (that is, in case of 2D fragment). *
* The only exception is INCHI_BOND_STEREO_SINGLE_?EITHER marking which *
* always assigns to the atom an "unknown" parity (u). *
* *
* Note that the -NEWPS InChI option changes 2D stereo interpretation: *
* only bonds that have sharp end pointing to the stereogenic atom are *
* considered as being out of plane and only sharp ends of *
* INCHI_BOND_STEREO_SINGLE_?EITHER bonds are considered to determine *
* whether the stereochemistry is unknown. *
*************************************************************************/
/* sizes definitions */
#define MAXVAL 20 /* max number of bonds per atom */
#define ATOM_EL_LEN 6 /* length of ASCIIZ element symbol field */
#define NUM_H_ISOTOPES 3 /* number of hydrogen isotopes: protium, D, T */
#define ISOTOPIC_SHIFT_FLAG 10000 /* add to isotopic mass if isotopic_mass = */
/* (isotopic mass - average atomic mass) */
#define ISOTOPIC_SHIFT_MAX 100 /* max abs(isotopic mass - average atomic mass) */
#ifndef INCHI_US_CHAR_DEF
typedef signed char S_CHAR;
typedef unsigned char U_CHAR;
#define INCHI_US_CHAR_DEF
#endif
#ifndef INCHI_US_SHORT_DEF
typedef signed short S_SHORT;
typedef unsigned short U_SHORT;
#define INCHI_US_SHORT_DEF
#endif
typedef S_SHORT AT_NUM; /* atom number; starts from 0 */
/*************************************************
*
*
* A T O M S a n d C O N N E C T I V I T Y
*
*
*************************************************/
typedef struct tagInchiAtom {
/* atom coordinates */
double x;
double y;
double z;
/* connectivity */
AT_NUM neighbor[MAXVAL]; /* adjacency list: ordering numbers of */
/* the adjacent atoms, >= 0 */
S_CHAR bond_type[MAXVAL]; /* inchi_BondType */
/* 2D stereo */
S_CHAR bond_stereo[MAXVAL]; /* inchi_BondStereo2D; negative if the */
/* sharp end points to opposite atom */
/* other atom properties */
char elname[ATOM_EL_LEN]; /* zero-terminated chemical element name:*/
/* "H", "Si", etc. */
AT_NUM num_bonds; /* number of neighbors, bond types and bond*/
/* stereo in the adjacency list */
S_CHAR num_iso_H[NUM_H_ISOTOPES+1]; /* implicit hydrogen atoms */
/* [0]: number of implicit non-isotopic H
(exception: num_iso_H[0]=-1 means INCHI
adds implicit H automatically),
[1]: number of implicit isotopic 1H (protium),
[2]: number of implicit 2H (deuterium),
[3]: number of implicit 3H (tritium) */
AT_NUM isotopic_mass; /* 0 => non-isotopic; isotopic mass or */
/* ISOTOPIC_SHIFT_FLAG + mass - (average atomic mass) */
S_CHAR radical; /* inchi_Radical */
S_CHAR charge; /* positive or negative; 0 => no charge */
}inchi_Atom;
/*******************************************************************
* Notes: 1. Atom ordering numbers (i, k, and atom[i].neighbor[j] below)
* start from zero; max. ordering number is (num_atoms-1).
* 2. inchi_Atom atom[i] is connected to the atom[atom[i].neighbor[j]]
* by a bond that has type atom[i].bond_type[j] and 2D stereo type
* atom[i].bond_stereo[j] (in case of no stereo
* atom[i].bond_stereo[j] = INCHI_BOND_STEREO_NONE)
* Index j is in the range 0 <= j <= (atom[i].num_bonds-1)
* 3. Any connection (represented by atom[i].neighbor[j],
* atom[i].bond_type[j], and atom[i].bond_stereo[j])
* should be present in one or both adjacency list:
* if k = atom[i].neighbor[j] then i may or may not be present in
* atom[k].neighbor[] list. For example, the adjacency lists may be
* populated with only such neighbors that atom[i].neighbor[j] < i
* All elements of an adjacency list must be different, that is,
* a bond must be specified in an adjacency list only once.
* 4. in Molfiles usually
* (number of implicit H) = Valence - SUM(bond_type[])
* 5. Seemingly illogical order of the inchi_Atom members was
* chosen in an attempt to avoid alignment problems when
* accessing inchi_Atom from unrelated to C programming
* languages such as Visual Basic.
*******************************************************************/
/*******************************************************************
0D Stereo Parity and Type definitions
*******************************************************************
Note:
=====
o Below #A is the ordering number of atom A, starting from 0
o See parity values corresponding to 'o', 'e', and 'u' in
inchi_StereoParity0D definition below)
=============================================
stereogenic bond >A=B< or cumulene >A=C=C=B<
=============================================
neighbor[4] : {#X,#A,#B,#Y} in this order
X central_atom : NO_ATOM
\ X Y type : INCHI_StereoType_DoubleBond
A==B \ /
\ A==B
Y
parity= 'e' parity= 'o' unknown parity = 'u'
Limitations:
============
o Atoms A and B in cumulenes MUST be connected by a chain of double bonds;
atoms A and B in a stereogenic 'double bond' may be connected by a double,
single, or alternating bond.
o One atom may belong to up to 3 stereogenic bonds (i.g. in a fused
aromatic structure).
o Multiple stereogenic bonds incident to any given atom should
either all except possibly one have (possibly different) defined
parities ('o' or 'e') or should all have an unknown parity 'u'.
Note on parities of alternating stereobonds
===========================================
D--E
In large rings (see Fig. 1, all // \\
atoms are C) all alternating bonds B--C F--G
are treated as stereogenic. // \\
To avoid "undefined" bond parities A H
for bonds BC, DE, FG, HI, JK, LM, AN \ /
it is recommended to mark them with N==M J==I
parities. \ /
L==K Fig. 1
Such a marking will make
the stereochemical layer unambiguous
and it will be different from the B--C F--G
stereochemical layer of the second // \\ // \\
structure (Fig. 2). A D--E H
\ /
N==M J==I
By default, double and alternating \ /
bonds in 8-member and greater rings L==K Fig. 2
are treated by InChI as stereogenic.
=============================================
tetrahedral atom
=============================================
4 neighbors
X neighbor[4] : {#W, #X, #Y, #Z}
| central_atom: #A
W--A--Y type : INCHI_StereoType_Tetrahedral
|
Z
parity: if (X,Y,Z) are clockwize when seen from W then parity is 'e' otherwise 'o'
Example (see AXYZW above): if W is above the plane XYZ then parity = 'e'
3 neighbors
Y Y neighbor[4] : {#A, #X, #Y, #Z}
/ / central_atom: #A
X--A (e.g. O=S ) type : INCHI_StereoType_Tetrahedral
\ \
Z Z
parity: if (X,Y,Z) are clockwize when seen from A then parity is 'e',
otherwise 'o'
unknown parity = 'u'
Example (see AXYZ above): if A is above the plane XYZ then parity = 'e'
This approach may be used also in case of an implicit H attached to A.
=============================================
allene
=============================================
X Y neighbor[4] : {#X,#A,#B,#Y}
\ / central_atom : #C
A=C=B type : INCHI_StereoType_Allene
Y X
| |
when seen from A along A=C=B: X-A Y-A
parity: 'e' 'o'
parity: if A, B, Y are clockwise when seen from X then parity is 'e',
otherwise 'o'
unknown parity = 'u'
Example (see XACBY above): if X on the diagram is above the plane ABY
then parity is 'o'
Limitations
===========
o Atoms A and B in allenes MUST be connected by a chain of double bonds;
==============================================
Note. Correspondence to CML 0D stereo parities
==============================================
a list of 4 atoms corresponds to CML atomRefs4
tetrahedral atom
================
CML atomParity > 0 <=> INCHI_PARITY_EVEN
CML atomParity < 0 <=> INCHI_PARITY_ODD
| 1 1 1 1 | where xW is x-coordinate of
| xW xX xY xZ | atom W, etc. (xyz is a
CML atomParity = determinant | yW yX yY yZ | 'right-handed' Cartesian
| zW zX xY zZ | coordinate system)
allene (not yet defined in CML)
===============================
the parity corresponds to the sign of the following determinant
in exactly same way as for tetrahedral atoms:
| 1 1 1 1 | where bonds and neighbor[4] array are
| xX xA xB xY | same as defined above for allenes
| yX yA yB yY | Obviously, the parity is same for
| zX zA xB zY | {#X,#A,#B,#Y} and {#Y,#B,#A,#X}
because of the even number of column permutations.
stereogenic double bond and (not yet defined in CML) cumulenes
==============================================================
CML 'C' (cis) <=> INCHI_PARITY_ODD
CML 'T' (trans) <=> INCHI_PARITY_EVEN
How InChI uses 0D parities
==========================
1. 0D parities are used if all atom coordinates are zeroes.
In addition to that:
2. 0D parities are used for Stereobonds, Allenes, or Cumulenes if:
2a. A bond to the end-atom is shorter than MIN_BOND_LEN=0.000001
2b. A ratio of two bond lengths to the end-atom is smaller than MIN_SINE=0.03
2c. In case of a linear fragment X-A=B end-atom A is treated as satisfying 2a-b
0D parities are used if 2a or 2b or 2c applies to one or both end-atoms.
3. 0D parities are used for Tetrahedral Atoms if at least one of 3a-c is true:
3a. One of bonds to the central atom is shorter than MIN_BOND_LEN=0.000001
3b. A ratio of two bond lengths to the central atom is smaller than MIN_SINE=0.03
3c. The four neighbors are almost in one plane or the central atom and
its only 3 explicit neighbors are almost in one plane
Notes on 0D parities and 'undefined' stereogenic elements
=========================================================
If 0D parity is to be used according to 1-3 but CH3 CH3
has not been provided then the corresponding \ /
stereogenic element is considered 'undefined'. C=CH
/
For example, if in the structure (Fig. 3) H
the explicit H has been moved so that it Fig. 3
has same coordinates as atom >C= (that is,
the length of the bond H-C became zero)
then the double bond is assigned 'undefined' CH3 CH3
parity which by default is omitted from the \ /
Identifier. CH=CH
However, the structure on Fig. 4 will have double Fig. 4
bond parity 'o' and its parity in the Identifier is (-).
Notes on 0D parities in structures containing metals
====================================================
Since InChI disconnects bonds to metals the 0D parities upon the
disconnection may change in several different ways:
1) previously non-stereogenic bond may become stereogenic:
\ / \ /
CH==CH disconnection CH==CH
\ / ======>
M M
before the disconnection: after the disconnection:
atoms C have valence=5 and the double bond may become
the double bond is not stereogenic
recognized as stereogenic
2) previously stereogenic bond may become non-stereogenic:
M M(+)
\ / /
N==C disconnection (-)N==C
\ ======> \
3) Oddball structures, usually resulting from projecting 3D
structures on the plane, may contain fragment like that
depicted on Fig. 5:
M A M A
|\ / B / B
| X / disconnection / /
|/ \ / ======> / /
C===C C===C
Fig. 5
(X stands for bond intersection)
A-C=C-B parity is A-C=C-B parity is
trans (e) cis (o) or undefined
because the bond because C valence = 3,
orientation is same not 4.
as on Fig, 6 below:
A M
\ / Removal of M from the structure
C===C on Fig. 5 changes the geometry from trans
/ \ to cis.
M' B Removal of M and M' from the structure
Fig. 6 on Fig. 6 does not change the A-C=C-B
geometry: it is trans.
To resolve the problem InChI API accepts the second parity
corresponding to the metal-disconnected structure.
To store both bond parities use left shift by 3 bits:
inchi_Stereo0D::parity = ParityOfConnected | (ParityOfDisconnected<<3)
In case when only disconnected structure parity exists set
ParityOfConnected = INCHI_PARITY_UNDEFINED.
This is the only case when INCHI_PARITY_UNDEFINED parity
may be fed to the InChI.
In cases when the bond parity in a disconnected structure exists and
differs from the parity in the connected structure the atoms A and B
should be non-metals.
****************************************************************************/
#define NO_ATOM (-1) /* non-existent (central) atom */
/* 0D parity types */
typedef enum tagINCHIStereoType0D {
INCHI_StereoType_None = 0,
INCHI_StereoType_DoubleBond = 1,
INCHI_StereoType_Tetrahedral = 2,
INCHI_StereoType_Allene = 3
} inchi_StereoType0D;
/* 0D parities */
typedef enum tagINCHIStereoParity0D {
INCHI_PARITY_NONE = 0,
INCHI_PARITY_ODD = 1, /* 'o' */
INCHI_PARITY_EVEN = 2, /* 'e' */
INCHI_PARITY_UNKNOWN = 3, /* 'u' */
INCHI_PARITY_UNDEFINED = 4 /* '?' -- should not be used; however, see Note above */
} inchi_StereoParity0D;
/*************************************************
*
*
* 0D - S T E R E O (if no coordinates given)
*
*
*************************************************/
typedef struct tagINCHIStereo0D {
AT_NUM neighbor[4]; /* 4 atoms always */
AT_NUM central_atom; /* central tetrahedral atom or a central */
/* atom of allene; otherwise NO_ATOM */
S_CHAR type; /* inchi_StereoType0D */
S_CHAR parity; /* inchi_StereoParity0D: may be a combination of two parities: */
/* ParityOfConnected | (ParityOfDisconnected << 3), see Note above */
}inchi_Stereo0D;
/*************************************************
*
*
* I N C h I D L L I n p u t
*
*
*************************************************/
/* Structure -> InChI, GetINCHI() */
typedef struct tagINCHI_Input {
/* the caller is responsible for the data allocation and deallocation */
inchi_Atom *atom; /* array of num_atoms elements */
inchi_Stereo0D *stereo0D; /* array of num_stereo0D 0D stereo elements or NULL */
char *szOptions; /* InChI options: space-delimited; each is preceded by */
/* '/' or '-' depending on OS and compiler */
AT_NUM num_atoms; /* number of atoms in the structure < 1024 */
AT_NUM num_stereo0D; /* number of 0D stereo elements */
}inchi_Input;
/* InChI -> Structure, GetStructFromINCHI() */
typedef struct tagINCHI_InputINCHI {
/* the caller is responsible for the data allocation and deallocation */
char *szInChI; /* InChI ASCIIZ string to be converted to a strucure */
char *szOptions; /* InChI options: space-delimited; each is preceded by */
/* '/' or '-' depending on OS and compiler */
} inchi_InputINCHI;
/*************************************************
*
*
* I N C h I D L L O u t p u t
*
*
*************************************************/
/* Structure -> InChI */
typedef struct tagINCHI_Output {
/* zero-terminated C-strings allocated by GetINCHI() */
/* to deallocate all of them call FreeINCHI() (see below) */
char *szInChI; /* InChI ASCIIZ string */
char *szAuxInfo; /* Aux info ASCIIZ string */
char *szMessage; /* Error/warning ASCIIZ message */
char *szLog; /* log-file ASCIIZ string, contains a human-readable list */
/* of recognized options and possibly an Error/warning message */
} inchi_Output;
/* InChI -> Structure */
typedef struct tagINCHI_OutputStruct {
/* 4 pointers are allocated by GetStructFromINCHI() */
/* to deallocate all of them call FreeStructFromINCHI() */
inchi_Atom *atom; /* array of num_atoms elements */
inchi_Stereo0D *stereo0D; /* array of num_stereo0D 0D stereo elements or NULL */
AT_NUM num_atoms; /* number of atoms in the structure < 1024 */
AT_NUM num_stereo0D; /* number of 0D stereo elements */
char *szMessage; /* Error/warning ASCIIZ message */
char *szLog; /* log-file ASCIIZ string, contains a human-readable list */
/* of recognized options and possibly an Error/warning message */
unsigned long WarningFlags[2][2]; /* warnings, see INCHIDIFF in inchicmp.h */
/* [x][y]: x=0 => Reconnected if present in InChI otherwise Disconnected/Normal
x=1 => Disconnected layer if Reconnected layer is present
y=1 => Main layer or Mobile-H
y=0 => Fixed-H layer
*/
}inchi_OutputStruct;
/*************************************************
*
*
* I N C h I D L L I n t e r f a c e
*
*
*************************************************/
#if (defined( _WIN32 ) && defined( _MSC_VER ) && defined(INCHI_LINK_AS_DLL) )
/* Win32 & MS VC ++, compile and link as a DLL */
#ifdef _USRDLL
/* InChI library dll */
#define INCHI_API __declspec(dllexport)
#define EXPIMP_TEMPLATE
#define INCHI_DECL __stdcall
#else
/* calling the InChI dll program */
#define INCHI_API __declspec(dllimport)
#define EXPIMP_TEMPLATE extern
#define INCHI_DECL __stdcall
#endif
#else
/* create a statically linked InChI library or link to an executable */
#define INCHI_API
#define EXPIMP_TEMPLATE
#define INCHI_DECL
#endif
/* GetINCHI(...) and Get_inchi_Input_FromAuxInfo(...) return values: */
typedef enum tagRetValGetINCHI {
inchi_Ret_SKIP = -2, /* not used in InChI library */
inchi_Ret_EOF = -1, /* no structural data has been provided */
inchi_Ret_OKAY = 0, /* Success; no errors or warnings */
inchi_Ret_WARNING = 1, /* Success; warning(s) issued */
inchi_Ret_ERROR = 2, /* Error: no InChI has been created */
inchi_Ret_FATAL = 3, /* Severe error: no InChI has been created (typically, memory allocation failure) */
inchi_Ret_UNKNOWN = 4, /* Unknown program error */
inchi_Ret_BUSY = 5 /* Previuos call to InChI has not returned yet */
} RetValGetINCHI;
/* to compile all InChI code as a C++ code #define INCHI_ALL_CPP */
#ifndef INCHI_ALL_CPP
#ifdef __cplusplus
extern "C" {
#endif
#endif
/* inchi_Input is created by the user; strings in inchi_Output are allocated and deallocated by InChI */
/* inchi_Output does not need to be initilized out to zeroes; see FreeINCHI() on how to deallocate it */
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetINCHI( inchi_Input *inp, inchi_Output *out );
/* FreeINCHI() should be called to deallocate char* pointers obtained from each GetINCHI() call */
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeINCHI ( inchi_Output *out );
/* helper: get string length */
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStringLength( char *p );
/* inchi_Inputinchi_InputINCHI is created by the user; pointers in inchi_OutputStruct are allocated and deallocated by InChI */
/* inchi_OutputStruct does not need to be initilized out to zeroes; see FreeStructFromINCHI() on how to deallocate it */
/* Option /Inchi2Struct is not needed for GetStructFromINCHI(...) */
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStructFromINCHI( inchi_InputINCHI *inpInChI, inchi_OutputStruct *outStruct );
/* FreeStructFromINCHI( ) should be called to deallocate pointers obtained from each GetINCHI()GetStructFromINCHI() call */
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeStructFromINCHI( inchi_OutputStruct *out );
/* GetINCHIfromINCHI does same as -InChI2InChI option: converts InChI into InChI for validation purposes */
/* It may also be used to filter out specific layers. For instance, /Snon would remove stereochemical layer */
/* Omitting /FixedH and/or /RecMet would remove Fixed-H or Reconnected layers */
/* To keep all InChI layers use options string "/FixedH /RecMet"; option /InChI2InChI is not needed */
/* inchi_InputINCHI is created by the user; strings in inchi_Output are allocated and deallocated by InChI */
/* inchi_Output does not need to be initilized out to zeroes; see FreeINCHI() on how to deallocate it */
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetINCHIfromINCHI( inchi_InputINCHI *inpInChI, inchi_Output *out );
#ifndef INCHI_ALL_CPP
#ifdef __cplusplus
}
#endif
#endif
/**********************************************************
Using inchi_Input::szOptions related to ChiralFlag
**********************************************************
Awailable options (use - instead of / for O.S. other than MS Windows):
/SUCF Use Chiral Flag
/ChiralFlagON Set Chiral Flag
/ChiralFlagOFF Set Not-Chiral Flag
The following table describes the effect of the options
---------------------------------------------------------------
Options Equivalent to Chiral Flag Information
stored in AuxInfo
---------------------------------------------------------------
/SUCF /ChiralFlagON /SABS Chiral Flag
/SUCF /ChiralFlagOFF /SREL Not-Chiral Flag
/SUCF /SREL none
/ChiralFlagON none Chiral Flag
/ChiralFlagOFF none Not-Chiral Flag
*************************************************************
Other options available in InChI Library (case insensitive)
*************************************************************
/SNon Exclude stereo (Default: Include Absolute stereo)
/SRel Relative stereo
/SRac Racemic stereo
/SUU Include omitted unknown/undefined stereo
/NEWPS Narrow end of wedge points to stereocenter (default: both)
/RecMet Include reconnected bond to metal results
/FixedH Mobile H Perception Off (Default: On)
/AuxNone Omit auxiliary information (default: Include)
/NoADP Disable Aggressive Deprotonation (for testing only)
/Compress Compressed output
/DoNotAddH Overrides inchi_Atom::num_iso_H[0] == -1
/Wnumber Set time-out per structure in seconds; W0 means unlimited
In InChI library the default value is unlimited
/OutputSDF Output SDfile instead of InChI
/WarnOnEmptyStructure Warn and produce empty InChI for empty structure
/Key Calculate InChIKey
Empty InChI format: InChI=1//
AuxInfo=1//
*/
/*****************************************************************
*
*
* C o n v e r s i o n: InChI AuxInfo string => inchi_Input
*
*
*****************************************************************/
#ifndef STR_ERR_LEN
#define STR_ERR_LEN 256
#endif
typedef struct tagInchiInpData {
inchi_Input *pInp; /* a pointer to pInp that has all items 0 or NULL */
int bChiral; /* 1 => the structure was marked as chiral, 2=> not chiral, 0=> not marked */
char szErrMsg[STR_ERR_LEN];
} InchiInpData;
/* to compile all InChI code as a C++ code #define INCHI_ALL_CPP */
#ifndef INCHI_ALL_CPP
#ifdef __cplusplus
extern "C" {
#endif
#endif
/* Input
-----
szInchiAuxInfo: contains ASCIIZ string of InChI output for a single
structure or only the AuxInfo line
bDoNotAddH: if 0 then InChI will be allowed to add implicit H
pInchiInp: should have a valid pointer pInchiInp->pInp to an empty
(all members = 0) inchi_Input structure
Output
------
pInchiInp: The following members of pInp may be filled during the call:
atom, num_atoms, stereo0D, num_stereo0D
Return value: see RetValGetINCHI
*/
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL Get_inchi_Input_FromAuxInfo
( char *szInchiAuxInfo, int bDoNotAddH, InchiInpData *pInchiInp );
/*
To deallocate and write zeroes into the changed members of pInchiInp->pInp call
Free_inchi_Input( inchi_Input *pInp )
*/
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL Free_inchi_Input( inchi_Input *pInp );
#ifndef INCHI_ALL_CPP
#ifdef __cplusplus
}
#endif
#endif
/*
=======================================================================
============= prototypes for C calling conventions: ===================
=======================================================================
int GetINCHI( inchi_Input *inp, inchi_Output *out );
void FreeINCHI( inchi_Output *out );
int GetStringLength( char *p );
int Get_inchi_Input_FromAuxInfo
( char *szInchiAuxInfo, int bDoNotAddH, InchiInpData *pInchiInp );
void Free_inchi_Input( inchi_Input *pInp );
int GetStructFromINCHI( inchi_InputINCHI *inpInChI, inchi_OutputStruct *outStruct );
int GetINCHIfromINCHI( inchi_InputINCHI *inpInChI, inchi_Output *out );
void FreeStructFromINCHI( inchi_OutputStruct *out );
======================================================================
Win32 Dumpbin export information
======================================================================
Ordinal Hint Entry point
ordinal hint RVA name
cdecl
1 1 0008EC30 FreeINCHI
2 3 0008EC70 Free_inchi_Input
3 4 0008EC20 GetINCHI
4 7 0008EC40 GetStringLength
5 9 0008EC50 Get_inchi_Input_FromAuxInfo
6 8 0008EC80 GetStructFromINCHI
7 2 0008ECA0 FreeStructFromINCHI
8 6 0008EC90 GetINCHIfromINCHI
9 0 0008C360 CheckINCHIKey
10 5 0008C370 GetINCHIKeyFromINCHI
11 A 0008FE20 INCHIGEN_Create
12 10 0008FE30 INCHIGEN_Setup
13 D 0008FE50 INCHIGEN_DoNormalization
14 C 0008FE60 INCHIGEN_DoCanonicalization
15 E 0008FE70 INCHIGEN_DoSerialization
16 F 0008FE90 INCHIGEN_Reset
17 B 0008FEB0 INCHIGEN_Destroy
__stdcall or PASCAL
18 11 0008BB50 _CheckINCHIKey@4
19 12 0008C380 _FreeINCHI@4
20 13 0008C3D0 _FreeStructFromINCHI@4
21 14 00020080 _Free_inchi_Input@4
22 15 0008C430 _GetINCHI@8
23 16 0008BC60 _GetINCHIKeyFromINCHI@8
24 17 0008E3B0 _GetINCHIfromINCHI@8
25 18 0008E390 _GetStringLength@4
26 19 0008E7C0 _GetStructFromINCHI@8
27 1A 0001FEE0 _Get_inchi_Input_FromAuxInfo@12
28 1B 0008ECB0 _INCHIGEN_Create@0
29 1C 0008FDF0 _INCHIGEN_Destroy@4
30 1D 0008F3B0 _INCHIGEN_DoCanonicalization@8
31 1E 0008F070 _INCHIGEN_DoNormalization@8
32 1F 0008F590 _INCHIGEN_DoSerialization@12
33 20 0008FAA0 _INCHIGEN_Reset@12
34 21 0008ED80 _INCHIGEN_Setup@12
=======================================================================
*/
/* Currently there is no callback function for aborting, progress, etc. */
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Added in software v. 1.02-beta
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
InChIKey API part
=================
InChIKey description
The InChIKey is a character signature based on a hash code of the InChI string.
The overall length of InChIKey is fixed at 25 characters, including separator:
AAAAAAAAAAAAAA-BBBBBBBBCD
InChIKey layout is as follows:
AAAAAAAAAAAAAA
First block (14 letters)
Encodes molecular skeleton (connectivity)
BBBBBBBB
Second block (8 letters)
Encodes proton positions (tautomers), stereochemistry, isotopomers, reconnected layer
C
Flag character
Indicates InChI version, presence of fixed-H layer, isotopes, and stereochemical information.
D
Check character, obtained from all symbols except delimiters, i.e. from AAAAAAAAAAAAAABBBBBBBBC
All symbols except delimiter (dash, that is, minus) are uppercase English letters representing a
"base 26" encoding.
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Return codes for key generation procedure GetINCHIKeyFromINCHI
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
#define INCHIKEY_OK 0
#define INCHIKEY_UNKNOWN_ERROR 1
#define INCHIKEY_EMPTY_INPUT 2
#define INCHIKEY_NOT_INCHI_INPUT 3
#define INCHIKEY_NOT_ENOUGH_MEMORY 4
#define INCHIKEY_ERROR_IN_FLAG_CHAR 5
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Return code for CheckINCHIKey
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
#define INCHIKEY_VALID 0
#define INCHIKEY_INVALID_LENGTH 1
#define INCHIKEY_INVALID_LAYOUT 2
#define INCHIKEY_INVALID_CHECKSUM 3
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Values of flag character (A..X)
First column of letters means InChI v. 1, 2nd - v.2 and 3rd - post-v.2
Example decryption:
'F' means InChI=1, structure has isotopic and stereo but not fixedH layers
iso fxH ster number flag char
v.1 v.2 v.2+
0 0 0 0 A I Q
0 0 1 1 B J R
0 1 0 2 C K S
0 1 1 3 D L T
1 0 0 4 E M U
1 0 1 5 F N V
1 1 0 6 G O W
1 1 1 7 H P X
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
EXPORTED FUNCTIONS
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
/* To compile all InChI code as a C++ code #define INCHI_ALL_CPP */
#ifndef INCHI_ALL_CPP
#ifdef __cplusplus
extern "C" {
#endif
#endif
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Calculate InChIKey by InChI string.
Input:
szINCHISource
source InChI string
Output:
szINCHIKey
InChIKey string
Caller should allocate space for 25 characters + trailing NULL
Returns:
success/errors codes
NB: the only attempt to check if input szINCHISource reperesents valid InChI identifier is as follows:
string should
- start with "InChI=1/",
- then contain at least one a..Z0.9 or '/'
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetINCHIKeyFromINCHI(const char* szINCHISource,
char* szINCHIKey);
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Check if the string represents valid InChIKey.
Checks both proper letter layout and match of check-character.
Input:
szINCHIKey
InChIKey string
Returns:
Success/errors codes
0 key is valid
!=0 invalid, possible values are:
INCHIKEY_INVALID_LENGTH
INCHIKEY_INVALID_LAYOUT
INCHIKEY_INVALID_CHECKSUM
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL CheckINCHIKey(const char* szINCHIKey);
#ifndef INCHI_ALL_CPP
#ifdef __cplusplus
}
#endif
#endif
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Modularized InChI generation API part
=====================================
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
/*^^^ Data structures holding intermediate (normalization) results */
#ifndef MAX_NUM_STEREO_ATOM_NEIGH
#define MAX_NUM_STEREO_ATOM_NEIGH 4
#endif
#ifndef MAX_NUM_STEREO_BONDS
#define MAX_NUM_STEREO_BONDS 3
#endif
#ifndef INCHI_NUM
#define INCHI_NUM 2 /* = array size; member indexes: */
#endif
typedef unsigned short AT_NUMBR;
typedef signed short NUM_HS;
typedef unsigned long INCHI_MODES;
typedef struct tagNormAtom
{
char elname[ATOM_EL_LEN]; /* chem. element name */
U_CHAR el_number; /* number of the element in the Periodic Table */
AT_NUMBR neighbor[MAXVAL]; /* positions (from 0) of the neighbors in the NORM_ATOM array */
AT_NUMBR orig_at_number; /* original atom number, starts from 1 */
AT_NUMBR orig_compt_at_numb; /* atom number within a component before terminal H removal */
S_CHAR bond_stereo[MAXVAL]; /* 1=Up,4=Either,6=Down (this atom is at the pointing wedge)
negative => on the opposite side of the wedge; 3=Either double bond */
U_CHAR bond_type[MAXVAL]; /* 1=single, 2=double, 3=triple, 4=1/2 (bond order is 1 or 2) */
/* 5=1/2/3, 6=1/3, 7=2/3, 8=tautomeric, 9=1/2 non-stereogenic */
S_CHAR valence; /* number of bonds = number of neighbors not greater than MAXVAL */
S_CHAR chem_bonds_valence; /* sum of bond types (1,2,3); type 4 needs special treatment */
S_CHAR num_H; /* number of adjacent implicit hydrogen atoms including D and T */
S_CHAR num_iso_H[NUM_H_ISOTOPES];/* number of adjacent implicit 1H(protium), 2H(D), 3H(T) < 16 */
S_CHAR iso_atw_diff; /* =0 => natural isotopic abundances */
/* >0 => (isotopic mass) - (rounded average atomic mass) + 1 */
/* <0 => (isotopic mass) - (rounded average atomic mass) */
S_CHAR charge; /* charge */
S_CHAR radical; /* RADICAL_SINGLET, RADICAL_DOUBLET, or RADICAL_TRIPLET */
S_CHAR bAmbiguousStereo; /* flag of detected stereo ambiguity */
S_CHAR cFlags; /* AT_FLAG_ISO_H_POINT: atom may have exchangeable isotopic H */
AT_NUMBR at_type; /* ATT_NONE, ATT_ACIDIC, etc. See InChI normalization code */
AT_NUMBR component; /* number of the structure component > 0 */
AT_NUMBR endpoint; /* id of a tautomeric group */
AT_NUMBR c_point; /* id of a positive charge group */
double x; /* x coordinate */
double y; /* y coordinate */
double z; /* x coordinate */
/*--------- 0D parities ----------*/
S_CHAR bUsed0DParity; /* bit=1 => stereobond; bit=2 => stereocenter */
/*----- tetrahedral stereo parity */
S_CHAR p_parity; /* tetrahedral (sp3) cml parity */
AT_NUMBR p_orig_at_num[MAX_NUM_STEREO_ATOM_NEIGH]; /* orig_at_number of each neighbor > 0; 0=> no neighbor */
/*----- stereo bond (SB) parities */
S_CHAR sb_ord[MAX_NUM_STEREO_BONDS]; /* neighbor[] index of another end of this SB, starts from 0 */
S_CHAR sn_ord[MAX_NUM_STEREO_BONDS]; /* neighbor[] index of a bond that is not this SB; starts from 0;
-1 means the neighbor is a removed explicit H */
/* atoms on both ends of a stereobond have same parity => trans/T/E/2, diff. parities => cis/C/Z/1 */
S_CHAR sb_parity[MAX_NUM_STEREO_BONDS]; /* parities of stereobonds (sp2) incident to this atom */
AT_NUMBR sn_orig_at_num[MAX_NUM_STEREO_BONDS]; /* orig_at_number of sn_ord[] neighbor > 0 */
#if( FIND_RING_SYSTEMS == 1 )
S_CHAR bCutVertex; /* is the atom a cut-vertex or not */
AT_NUMBR nRingSystem; /* starts from 1; number of a ring system */
AT_NUMBR nNumAtInRingSystem; /* number of atoms in a ring system to which this at belongs */
AT_NUMBR nBlockSystem; /* ambiguous if the atom is a cut-vertex: better apply this to bonds */
#if( FIND_RINS_SYSTEMS_DISTANCES == 1 )
AT_NUMBR nDistanceFromTerminal; /* not used */
#endif
#endif
} NORM_ATOM;
typedef struct tagNormAtomData
{
NORM_ATOM *at; /* atom list */
NORM_ATOM *at_fixed_bonds; /* atom list with added or removed protons only */
int num_at; /* number of atoms except removed terminal H */
int num_removed_H; /* number of removed H; at[] has (num_at+num_removed_H) elements */
int num_bonds;
int num_isotopic; /* number of isotopic atoms */
int bExists; /* for internal use */
int bDeleted; /* for internal use */
int bHasIsotopicLayer;
int bTautomeric;
int bTautPreprocessed; /* for internal use */
int nNumRemovedProtons;
NUM_HS nNumRemovedProtonsIsotopic[NUM_H_ISOTOPES];
/* isotopic composition of removed protons, not included in num_iso_H[] */
NUM_HS num_iso_H[NUM_H_ISOTOPES];
/* isotopic H on tautomeric atoms and those
in nIsotopicEndpointAtomNumber */
INCHI_MODES bTautFlags; /* for internal use */
INCHI_MODES bTautFlagsDone; /* for internal use */
INCHI_MODES bNormalizationFlags;/* for internal use */
} NORM_ATOMS;
typedef struct tagINCHIGEN_DATA
{
char pStrErrStruct[STR_ERR_LEN]; /* intermediate log (warning/error report) */
int num_components[INCHI_NUM]; /* number of allocated INChI, INChI_Aux data structures */
/* index=0 => disconnected, 1 => reconnected structure */
/*^^^ The results of normalization stage */
/*^^^ for each member of pair disconnected/reconnected structures: */
NORM_ATOMS *NormAtomsNontaut[INCHI_NUM];
NORM_ATOMS *NormAtomsTaut[INCHI_NUM];
} INCHIGEN_DATA;
/*^^^ InChI Generator Handle */
typedef void* INCHIGEN_HANDLE;
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
EXPORTED FUNCTIONS
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
/* to compile all InChI code as a C++ code #define INCHI_ALL_CPP */
#ifndef INCHI_ALL_CPP
#ifdef __cplusplus
extern "C" {
#endif
#endif
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
InChI Generator: create generator
Returns handle of generator object or NULL on failure
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
EXPIMP_TEMPLATE INCHI_API
INCHIGEN_HANDLE INCHI_DECL INCHIGEN_Create(void);
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
InChI Generator: initialization stage (accepts a specific structure)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
EXPIMP_TEMPLATE INCHI_API
int INCHI_DECL INCHIGEN_Setup(INCHIGEN_HANDLE HGen,
INCHIGEN_DATA * pGenData,
inchi_Input * pInp);
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
InChI Generator: structure normalization stage
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
EXPIMP_TEMPLATE INCHI_API
int INCHI_DECL INCHIGEN_DoNormalization(INCHIGEN_HANDLE HGen,
INCHIGEN_DATA * pGenData);
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
InChI Generator: structure canonicalization stage
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
EXPIMP_TEMPLATE INCHI_API
int INCHI_DECL INCHIGEN_DoCanonicalization(INCHIGEN_HANDLE HGen,
INCHIGEN_DATA * pGenData);
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
InChI Generator: InChI serialization stage
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
EXPIMP_TEMPLATE INCHI_API
int INCHI_DECL INCHIGEN_DoSerialization(INCHIGEN_HANDLE HGen,
INCHIGEN_DATA * pGenData,
inchi_Output * pResults);
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
InChI Generator: reset stage (use before get next structure)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
EXPIMP_TEMPLATE INCHI_API
void INCHI_DECL INCHIGEN_Reset(INCHIGEN_HANDLE HGen,
INCHIGEN_DATA * pGenData,
inchi_Output * pResults);
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
InChI Generator: destroy generator
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
EXPIMP_TEMPLATE INCHI_API
void INCHI_DECL INCHIGEN_Destroy(INCHIGEN_HANDLE HGen);
#ifndef INCHI_ALL_CPP
#ifdef __cplusplus
}
#endif
#endif
#endif /* __INHCH_API_H__ */
|