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
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
1200
1201
1202
|
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head><meta http-equiv="Content-Type" content="text/html;charset=utf-8">
<title>OBSmartsPattern Class Reference</title>
<link href="/site.css" rel="stylesheet" type="text/css">
<link href="doxygen.css" rel="stylesheet" type="text/css">
<link href="tabs.css" rel="stylesheet" type="text/css">
<script type="text/javascript" src="search/search.js"></script>
<link href="search/search.css" rel="stylesheet" type="text/css"/>
</head>
<body>
<!--#include file="header.html" -->
<!-- Generated by Doxygen 1.7.5.1 -->
<script type="text/javascript">
var searchBox = new SearchBox("searchBox", "search",false,'Search');
</script>
<div id="navrow1" class="tabs">
<ul class="tablist">
<li><a href="index.shtml"><span>Main Page</span></a></li>
<li><a href="pages.shtml"><span>Related Pages</span></a></li>
<li><a href="modules.shtml"><span>Modules</span></a></li>
<li><a href="namespaces.shtml"><span>Namespaces</span></a></li>
<li class="current"><a href="annotated.shtml"><span>Classes</span></a></li>
<li><a href="files.shtml"><span>Files</span></a></li>
<li><a href="examples.shtml"><span>Examples</span></a></li>
<li>
<div id="MSearchBox" class="MSearchBoxInactive">
<span class="left">
<img id="MSearchSelect" src="search/mag_sel.png"
onmouseover="return searchBox.OnSearchSelectShow()"
onmouseout="return searchBox.OnSearchSelectHide()"
alt=""/>
<input type="text" id="MSearchField" value="Search" accesskey="S"
onfocus="searchBox.OnSearchFieldFocus(true)"
onblur="searchBox.OnSearchFieldFocus(false)"
onkeyup="searchBox.OnSearchFieldChange(event)"/>
</span><span class="right">
<a id="MSearchClose" href="javascript:searchBox.CloseResultsWindow()"><img id="MSearchCloseImg" border="0" src="search/close.png" alt=""/></a>
</span>
</div>
</li>
</ul>
</div>
<div id="navrow2" class="tabs2">
<ul class="tablist">
<li><a href="annotated.shtml"><span>Class List</span></a></li>
<li><a href="classes.shtml"><span>Class Index</span></a></li>
<li><a href="hierarchy.shtml"><span>Class Hierarchy</span></a></li>
<li><a href="functions.shtml"><span>Class Members</span></a></li>
</ul>
</div>
<div id="nav-path" class="navpath">
<ul>
<li class="navelem"><a class="el" href="namespaceOpenBabel.shtml">OpenBabel</a> </li>
<li class="navelem"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml">OBSmartsPattern</a> </li>
</ul>
</div>
</div>
<div class="header">
<div class="summary">
<a href="#pub-types">Public Types</a> |
<a href="#pub-methods">Public Member Functions</a> |
<a href="#pro-methods">Protected Member Functions</a> |
<a href="#pro-attribs">Protected Attributes</a> </div>
<div class="headertitle">
<div class="title">OBSmartsPattern Class Reference<div class="ingroups"><a class="el" href="group__substructure.shtml">Substructure Searching</a></div></div> </div>
</div>
<div class="contents">
<!-- doxytag: class="OpenBabel::OBSmartsPattern" -->
<p><code>#include <<a class="el" href="parsmart_8h_source.shtml">openbabel/parsmart.h</a>></code></p>
<p><a href="classOpenBabel_1_1OBSmartsPattern-members.shtml">List of all members.</a></p>
<table class="memberdecls">
<tr><td colspan="2"><h2><a name="pub-types"></a>
Public Types</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">enum  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a747637046be33d7273262104aad8069d">MatchType</a> { <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a747637046be33d7273262104aad8069da54991d225c58ce0af43461d4e9a82312">All</a>,
<a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a747637046be33d7273262104aad8069da68168ddfb80052045df470955d649258">Single</a>,
<a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a747637046be33d7273262104aad8069daca4bfb16b2e7dc497ce44753a75a3a36">AllUnique</a>
}</td></tr>
<tr><td colspan="2"><h2><a name="pub-methods"></a>
Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#aa930ba6620356e94683a1d5d4a4a25e3">OBSmartsPattern</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a45c009ff3b4002e84b8f6cc4adbc1a49">~OBSmartsPattern</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ada1c40a99620ab595049ba01934b7ca6">OBSmartsPattern</a> (const <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml">OBSmartsPattern</a> &cp)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml">OBSmartsPattern</a> & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a644ca84fee80513682392b90a2841ec6">operator=</a> (const <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml">OBSmartsPattern</a> &cp)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a6891bcec2059a979cff31cd7970a76a3">WriteMapList</a> (std::ostream &)</td></tr>
<tr><td colspan="2"><div class="groupHeader">Initialization Methods</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ab90ce667d180e55f26e7054ed1c6c8b1">Init</a> (const char *pattern)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a2e8f0a4d3222451efe27f83bbdb4ff10">Init</a> (const std::string &pattern)</td></tr>
<tr><td colspan="2"><div class="groupHeader">Pattern Properties</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const std::string & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a52d9a732c39944ff60d06aeacb96617c">GetSMARTS</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a1f769a4a64988a131b80fdda554eda1e">GetSMARTS</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a6fcfd4a80bfd7dc324f815cd351bfbdf">Empty</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#afa8720abaf6972d6dac22a8cd1a67225">IsValid</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a0c317a10161689c407f29a6fcacdb852">NumAtoms</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a115132ab8bd21607d00d61bc1ba5cc16">NumBonds</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a6b86ace2bf7866c375372ff338fe0889">GetBond</a> (int &src, int &dst, int &ord, int idx)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ac924c0155e56518eeca1d013126eb51a">GetAtomicNum</a> (int idx)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#af2676c751682747829be9ccc966bda59">GetCharge</a> (int idx)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#abb64da8f114045c4b41dec13919bed9f">GetVectorBinding</a> (int idx) const </td></tr>
<tr><td colspan="2"><div class="groupHeader">Matching methods (SMARTS on a specific OBMol)</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#adda681cbeb3f22e43d35105ad4608b91">Match</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> &mol, bool single=false)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a11be59e45293ecb49945b0a3b6f6a84b">Match</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> &mol, std::vector< std::vector< int > > &mlist, <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a747637046be33d7273262104aad8069d">MatchType</a> mtype=All) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#afaa1fd8e8e32a6dfda6fb2d0ecd4e6f5">HasMatch</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> &mol) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#aafeef4d5a61d7d6b3c5b6120267359a0">RestrictedMatch</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> &mol, std::vector< std::pair< int, int > > &pairs, bool single=false)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a1626ba77086e16c8ddcdee647937d905">RestrictedMatch</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> &mol, <a class="el" href="classOpenBabel_1_1OBBitVec.shtml">OBBitVec</a> &bv, bool single=false)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a299d4f22a95890bf259cb12b4664a0ea">NumMatches</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< std::vector< int > > & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a5633f1fa229ec0ff8fd3991e09d791c2">GetMapList</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< std::vector< int ><br class="typebreak"/>
>::iterator </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a548b220ea8c00d0297e81ebc7b31c6d7">BeginMList</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< std::vector< int ><br class="typebreak"/>
>::iterator </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a7db4777fec63048db41fb890ac0a22ac">EndMList</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< std::vector< int > > & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ade3dbfa0989e51224e19b38932b05c1b">GetUMapList</a> ()</td></tr>
<tr><td colspan="2"><h2><a name="pro-methods"></a>
Protected Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ae13bae2e9cf131660d957622c18280b8">ParseSMARTSPattern</a> (void)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a4b00a4b53fa768081ef929d86a26992b">ParseSMARTSPart</a> (<a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> *, int)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a41f4684ab61bddd674bda41fff7bac07">SMARTSError</a> (<a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> *pat)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#aa944f62d90a19082249f5231412c6bb6">ParseSMARTSError</a> (<a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> *pat, <a class="el" href="namespaceOpenBabel.shtml#ac7bd9a9f7066eb36f2cfa568d180cb80">BondExpr</a> *expr)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespaceOpenBabel.shtml#a8df92ddf377e8839e49c4c1d4a617f1e">AtomExpr</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a47075ee8f542860bdbe57689bf785a4c">ParseSimpleAtomPrimitive</a> (void)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespaceOpenBabel.shtml#a8df92ddf377e8839e49c4c1d4a617f1e">AtomExpr</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a37c206172f1bf481c71af0985189e3fb">ParseComplexAtomPrimitive</a> (void)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespaceOpenBabel.shtml#a8df92ddf377e8839e49c4c1d4a617f1e">AtomExpr</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a231ab7f84bd99606983b4edee4523324">ParseAtomExpr</a> (int level)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespaceOpenBabel.shtml#ac7bd9a9f7066eb36f2cfa568d180cb80">BondExpr</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ad911e5f6baeec860288054e600b0d8e7">ParseBondPrimitive</a> (void)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespaceOpenBabel.shtml#ac7bd9a9f7066eb36f2cfa568d180cb80">BondExpr</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a6f7fd25ffc9470ac5e86db033562b63c">ParseBondExpr</a> (int level)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#acc0ac2e8af85a3076ef6fa56d353badc">ParseSMARTSString</a> (char *ptr)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#aca59a47f4b9cd97f80be10a10239448d">ParseSMARTSRecord</a> (char *ptr)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ac072cb8c2da0204b966173eecb83acfa">GetVectorBinding</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ac5ed3fa8cd8081a98063409742f5326e">SMARTSParser</a> (<a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> *pat, <a class="el" href="structOpenBabel_1_1ParseState.shtml">ParseState</a> *stat, int prev, int part)</td></tr>
<tr><td colspan="2"><h2><a name="pro-attribs"></a>
Protected Attributes</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">OBSmartsPrivate * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a36fb3feb1132393275cf6164d3ccf2a9">_d</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< bool > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a9aa91437a607c7d33353f38857add180">_growbond</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< std::vector< int > > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ab4d28e672d513c538ae9ff92e409bece">_mlist</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ad43f81cd2cc637e810b38c7686d9917d">_pat</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a433559ab344e4266e3d109bce29ee417">_str</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">char * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#af076ed3307ccc419f46ed857bb321a2f">_buffer</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">char * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a24f5f7e6d2d4aeccecabdbbf89719bc5">LexPtr</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">char * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a2860b525fbfe4f29b416c37f8b13f561">MainPtr</a></td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>SMARTS (SMiles ARbitrary Target Specification) substructure searching. </p>
<p>Substructure search is an incredibly useful tool in the context of a small molecule programming library. Having an efficient substructure search engine reduces the amount of hard code needed for molecule perception, as well as increases the flexibility of certain operations. For instance, atom typing can be easily performed based on hard coded rules of element type and bond orders (or hybridization). Alternatively, atom typing can also be done by matching a set of substructure rules read at run time. In the latter case customization based on application (such as changing the pH) becomes a facile operation. Fortunately for Open Babel and its users, Roger Sayle donated a SMARTS parser which became the basis for SMARTS matching in Open Babel.</p>
<p>For more information on the SMARTS support in Open Babel, see the wiki page: <a href="http://openbabel.org/wiki/SMARTS">http://openbabel.org/wiki/SMARTS</a></p>
<p>The SMARTS matcher, or <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a>, is a separate object which can match patterns in the <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> class. The following code demonstrates how to use the <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a> class: </p>
<div class="fragment"><pre class="fragment"> OBMol mol;
...
<a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#aa930ba6620356e94683a1d5d4a4a25e3">OBSmartsPattern</a> sp;
sp.Init(<span class="stringliteral">"CC"</span>);
sp.Match(mol);
vector<vector<int> > maplist;
maplist = sp.GetMapList();
<span class="comment">//or maplist = sp.GetUMapList();</span>
<span class="comment">//print out the results</span>
vector<vector<int> >::iterator i;
vector<int>::iterator j;
<span class="keywordflow">for</span> (i = maplist.begin();i != maplist.end();++i)
{
<span class="keywordflow">for</span> (j = i->begin();j != i->end();++j)
cout << j << <span class="stringliteral">' `;</span>
<span class="stringliteral"> cout << endl;</span>
<span class="stringliteral"> }</span>
</pre></div><p>The preceding code reads in a molecule, initializes a SMARTS pattern of two single-bonded carbons, and locates all instances of the pattern in the molecule. Note that calling the <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#adda681cbeb3f22e43d35105ad4608b91">Match()</a> function does not return the results of the substructure match. The results from a match are stored in the <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a>, and a call to <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a5633f1fa229ec0ff8fd3991e09d791c2">GetMapList()</a> or <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ade3dbfa0989e51224e19b38932b05c1b">GetUMapList()</a> must be made to extract the results. The function <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a5633f1fa229ec0ff8fd3991e09d791c2">GetMapList()</a> returns all matches of a particular pattern while <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ade3dbfa0989e51224e19b38932b05c1b">GetUMapList()</a> returns only the unique matches. For instance, the pattern [OD1]~C~[OD1] describes a carboxylate group. This pattern will match both atom number permutations of the carboxylate, and if <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a5633f1fa229ec0ff8fd3991e09d791c2">GetMapList()</a> is called, both matches will be returned. If <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ade3dbfa0989e51224e19b38932b05c1b">GetUMapList()</a> is called only unique matches of the pattern will be returned. A unique match is defined as one which does not cover the identical atoms that a previous match has covered. </p>
</div><hr/><h2>Member Enumeration Documentation</h2>
<a class="anchor" id="a747637046be33d7273262104aad8069d"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::MatchType" ref="a747637046be33d7273262104aad8069d" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">enum <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a747637046be33d7273262104aad8069d">MatchType</a></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Enumerator: </b></dt><dd><table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em><a class="anchor" id="a747637046be33d7273262104aad8069da54991d225c58ce0af43461d4e9a82312"></a><!-- doxytag: member="All" ref="a747637046be33d7273262104aad8069da54991d225c58ce0af43461d4e9a82312" args="" -->All</em> </td><td>
</td></tr>
<tr><td valign="top"><em><a class="anchor" id="a747637046be33d7273262104aad8069da68168ddfb80052045df470955d649258"></a><!-- doxytag: member="Single" ref="a747637046be33d7273262104aad8069da68168ddfb80052045df470955d649258" args="" -->Single</em> </td><td>
</td></tr>
<tr><td valign="top"><em><a class="anchor" id="a747637046be33d7273262104aad8069daca4bfb16b2e7dc497ce44753a75a3a36"></a><!-- doxytag: member="AllUnique" ref="a747637046be33d7273262104aad8069daca4bfb16b2e7dc497ce44753a75a3a36" args="" -->AllUnique</em> </td><td>
</td></tr>
</table>
</dd>
</dl>
</div>
</div>
<hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="aa930ba6620356e94683a1d5d4a4a25e3"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::OBSmartsPattern" ref="aa930ba6620356e94683a1d5d4a4a25e3" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml">OBSmartsPattern</a> </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a45c009ff3b4002e84b8f6cc4adbc1a49"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::~OBSmartsPattern" ref="a45c009ff3b4002e84b8f6cc4adbc1a49" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">~<a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml">OBSmartsPattern</a> </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="ada1c40a99620ab595049ba01934b7ca6"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::OBSmartsPattern" ref="ada1c40a99620ab595049ba01934b7ca6" args="(const OBSmartsPattern &cp)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml">OBSmartsPattern</a> </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml">OBSmartsPattern</a> & </td>
<td class="paramname"><em>cp</em></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<hr/><h2>Member Function Documentation</h2>
<a class="anchor" id="ae13bae2e9cf131660d957622c18280b8"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::ParseSMARTSPattern" ref="ae13bae2e9cf131660d957622c18280b8" args="(void)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * ParseSMARTSPattern </td>
<td>(</td>
<td class="paramtype">void </td>
<td class="paramname"></td><td>)</td>
<td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a4b00a4b53fa768081ef929d86a26992b"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::ParseSMARTSPart" ref="a4b00a4b53fa768081ef929d86a26992b" args="(Pattern *, int)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * ParseSMARTSPart </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * </td>
<td class="paramname"><em>result</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"><em>part</em> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a41f4684ab61bddd674bda41fff7bac07"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::SMARTSError" ref="a41f4684ab61bddd674bda41fff7bac07" args="(Pattern *pat)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * SMARTSError </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * </td>
<td class="paramname"><em>pat</em></td><td>)</td>
<td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="aa944f62d90a19082249f5231412c6bb6"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::ParseSMARTSError" ref="aa944f62d90a19082249f5231412c6bb6" args="(Pattern *pat, BondExpr *expr)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * ParseSMARTSError </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * </td>
<td class="paramname"><em>pat</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="namespaceOpenBabel.shtml#ac7bd9a9f7066eb36f2cfa568d180cb80">BondExpr</a> * </td>
<td class="paramname"><em>expr</em> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a47075ee8f542860bdbe57689bf785a4c"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::ParseSimpleAtomPrimitive" ref="a47075ee8f542860bdbe57689bf785a4c" args="(void)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="namespaceOpenBabel.shtml#a8df92ddf377e8839e49c4c1d4a617f1e">AtomExpr</a> * ParseSimpleAtomPrimitive </td>
<td>(</td>
<td class="paramtype">void </td>
<td class="paramname"></td><td>)</td>
<td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a37c206172f1bf481c71af0985189e3fb"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::ParseComplexAtomPrimitive" ref="a37c206172f1bf481c71af0985189e3fb" args="(void)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="namespaceOpenBabel.shtml#a8df92ddf377e8839e49c4c1d4a617f1e">AtomExpr</a> * ParseComplexAtomPrimitive </td>
<td>(</td>
<td class="paramtype">void </td>
<td class="paramname"></td><td>)</td>
<td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a231ab7f84bd99606983b4edee4523324"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::ParseAtomExpr" ref="a231ab7f84bd99606983b4edee4523324" args="(int level)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="namespaceOpenBabel.shtml#a8df92ddf377e8839e49c4c1d4a617f1e">AtomExpr</a> * ParseAtomExpr </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>level</em></td><td>)</td>
<td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="ad911e5f6baeec860288054e600b0d8e7"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::ParseBondPrimitive" ref="ad911e5f6baeec860288054e600b0d8e7" args="(void)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="namespaceOpenBabel.shtml#ac7bd9a9f7066eb36f2cfa568d180cb80">BondExpr</a> * ParseBondPrimitive </td>
<td>(</td>
<td class="paramtype">void </td>
<td class="paramname"></td><td>)</td>
<td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a6f7fd25ffc9470ac5e86db033562b63c"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::ParseBondExpr" ref="a6f7fd25ffc9470ac5e86db033562b63c" args="(int level)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="namespaceOpenBabel.shtml#ac7bd9a9f7066eb36f2cfa568d180cb80">BondExpr</a> * ParseBondExpr </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>level</em></td><td>)</td>
<td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="acc0ac2e8af85a3076ef6fa56d353badc"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::ParseSMARTSString" ref="acc0ac2e8af85a3076ef6fa56d353badc" args="(char *ptr)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * ParseSMARTSString </td>
<td>(</td>
<td class="paramtype">char * </td>
<td class="paramname"><em>ptr</em></td><td>)</td>
<td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="aca59a47f4b9cd97f80be10a10239448d"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::ParseSMARTSRecord" ref="aca59a47f4b9cd97f80be10a10239448d" args="(char *ptr)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * ParseSMARTSRecord </td>
<td>(</td>
<td class="paramtype">char * </td>
<td class="paramname"><em>ptr</em></td><td>)</td>
<td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="ac072cb8c2da0204b966173eecb83acfa"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::GetVectorBinding" ref="ac072cb8c2da0204b966173eecb83acfa" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int GetVectorBinding </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="ac5ed3fa8cd8081a98063409742f5326e"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::SMARTSParser" ref="ac5ed3fa8cd8081a98063409742f5326e" args="(Pattern *pat, ParseState *stat, int prev, int part)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * SMARTSParser </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a> * </td>
<td class="paramname"><em>pat</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="structOpenBabel_1_1ParseState.shtml">ParseState</a> * </td>
<td class="paramname"><em>stat</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"><em>prev</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"><em>part</em> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a644ca84fee80513682392b90a2841ec6"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::operator=" ref="a644ca84fee80513682392b90a2841ec6" args="(const OBSmartsPattern &cp)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml">OBSmartsPattern</a>& operator= </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml">OBSmartsPattern</a> & </td>
<td class="paramname"><em>cp</em></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="ab90ce667d180e55f26e7054ed1c6c8b1"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::Init" ref="ab90ce667d180e55f26e7054ed1c6c8b1" args="(const char *pattern)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">bool Init </td>
<td>(</td>
<td class="paramtype">const char * </td>
<td class="paramname"><em>pattern</em></td><td>)</td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Parse the <code>pattern</code> SMARTS string. </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>Whether the pattern is a valid SMARTS expression </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1patty.shtml#a55dcef5a39d6765d545e79cff377d332">patty::assign_rules()</a>, <a class="el" href="classOpenBabel_1_1OBBondTyper.shtml#aa5af3b65ac3956ea6ee5e16198e5bb7a">OBBondTyper::AssignFunctionalGroupBonds()</a>, <a class="el" href="namespaceOpenBabel.shtml#a13eb26f56a8a475622fba5fc01d4d50e">OpenBabel::CorrectBadResonanceForm()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6b78f4cdf91366de39994ade8edc9775">OBMol::DoTransformations()</a>, <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#afe0a7e760f4908db34dfb69dc65d3bba">OBBuilder::LoadFragments()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#abfdefac42d3c895920f1f715f0d710a5">OBAtom::MatchesSMARTS()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ab74a82552a9576514b189e2a265d5f5a">OBMol::NewPerceiveKekuleBonds()</a>, <a class="el" href="classOpenBabel_1_1OBRotorList.shtml#abb796c2d6e0cc373ea686939fa8802bf">OBRotorList::OBRotorList()</a>, <a class="el" href="classOpenBabel_1_1OBRotorRule.shtml#ac65f277d7001f0b88bfeb47c25490995">OBRotorRule::OBRotorRule()</a>, <a class="el" href="classOpenBabel_1_1OBBondTyper.shtml#ae59fef8af62e52629bf2576e34a26801">OBBondTyper::ParseLine()</a>, <a class="el" href="classOpenBabel_1_1OBAtomTyper.shtml#ae59fef8af62e52629bf2576e34a26801">OBAtomTyper::ParseLine()</a>, <a class="el" href="classOpenBabel_1_1OBAromaticTyper.shtml#ae59fef8af62e52629bf2576e34a26801">OBAromaticTyper::ParseLine()</a>, <a class="el" href="classOpenBabel_1_1OBRingTyper.shtml#ae59fef8af62e52629bf2576e34a26801">OBRingTyper::ParseLine()</a>, <a class="el" href="classOpenBabel_1_1OBPhModel.shtml#ae59fef8af62e52629bf2576e34a26801">OBPhModel::ParseLine()</a>, and <a class="el" href="classOpenBabel_1_1patty.shtml#ad52e9084efab7e27fbe7fe394612ca57">patty::read_rules()</a>.</p>
</div>
</div>
<a class="anchor" id="a2e8f0a4d3222451efe27f83bbdb4ff10"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::Init" ref="a2e8f0a4d3222451efe27f83bbdb4ff10" args="(const std::string &pattern)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">bool Init </td>
<td>(</td>
<td class="paramtype">const std::string & </td>
<td class="paramname"><em>pattern</em></td><td>)</td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Parse the <code>pattern</code> SMARTS string. </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>Whether the pattern is a valid SMARTS expression </dd></dl>
</div>
</div>
<a class="anchor" id="a52d9a732c39944ff60d06aeacb96617c"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::GetSMARTS" ref="a52d9a732c39944ff60d06aeacb96617c" args="() const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">const std::string& GetSMARTS </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the SMARTS string which is currently used </dd></dl>
</div>
</div>
<a class="anchor" id="a1f769a4a64988a131b80fdda554eda1e"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::GetSMARTS" ref="a1f769a4a64988a131b80fdda554eda1e" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">std::string& GetSMARTS </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the SMARTS string which is currently used </dd></dl>
</div>
</div>
<a class="anchor" id="a6fcfd4a80bfd7dc324f815cd351bfbdf"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::Empty" ref="a6fcfd4a80bfd7dc324f815cd351bfbdf" args="() const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">bool Empty </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>If the SMARTS pattern is an empty expression (e.g., invalid) </dd></dl>
</div>
</div>
<a class="anchor" id="afa8720abaf6972d6dac22a8cd1a67225"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::IsValid" ref="afa8720abaf6972d6dac22a8cd1a67225" args="() const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">bool IsValid </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>If the SMARTS pattern is a valid expression </dd></dl>
</div>
</div>
<a class="anchor" id="a0c317a10161689c407f29a6fcacdb852"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::NumAtoms" ref="a0c317a10161689c407f29a6fcacdb852" args="() const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">unsigned int NumAtoms </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the number of atoms in the SMARTS pattern </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBPhModel.shtml#ae59fef8af62e52629bf2576e34a26801">OBPhModel::ParseLine()</a>.</p>
</div>
</div>
<a class="anchor" id="a115132ab8bd21607d00d61bc1ba5cc16"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::NumBonds" ref="a115132ab8bd21607d00d61bc1ba5cc16" args="() const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">unsigned int NumBonds </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the number of bonds in the SMARTS pattern </dd></dl>
</div>
</div>
<a class="anchor" id="a6b86ace2bf7866c375372ff338fe0889"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::GetBond" ref="a6b86ace2bf7866c375372ff338fe0889" args="(int &src, int &dst, int &ord, int idx)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void GetBond </td>
<td>(</td>
<td class="paramtype">int & </td>
<td class="paramname"><em>src</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int & </td>
<td class="paramname"><em>dst</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int & </td>
<td class="paramname"><em>ord</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"><em>idx</em> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Access the bond <code>idx</code> in the internal pattern </p>
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">src</td><td>The index of the beginning atom </td></tr>
<tr><td class="paramname">dst</td><td>The index of the end atom </td></tr>
<tr><td class="paramname">ord</td><td>The bond order of this bond </td></tr>
<tr><td class="paramname">idx</td><td>The index of the bond in the SMARTS pattern </td></tr>
</table>
</dd>
</dl>
</div>
</div>
<a class="anchor" id="ac924c0155e56518eeca1d013126eb51a"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::GetAtomicNum" ref="ac924c0155e56518eeca1d013126eb51a" args="(int idx)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int GetAtomicNum </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>idx</em></td><td>)</td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the atomic number of the atom <code>idx</code> in the internal pattern </dd></dl>
</div>
</div>
<a class="anchor" id="af2676c751682747829be9ccc966bda59"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::GetCharge" ref="af2676c751682747829be9ccc966bda59" args="(int idx)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int GetCharge </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>idx</em></td><td>)</td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the formal charge of the atom <code>idx</code> in the internal pattern </dd></dl>
</div>
</div>
<a class="anchor" id="abb64da8f114045c4b41dec13919bed9f"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::GetVectorBinding" ref="abb64da8f114045c4b41dec13919bed9f" args="(int idx) const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int GetVectorBinding </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>idx</em></td><td>)</td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the vector binding of the atom <code>idx</code> in the internal pattern </dd></dl>
</div>
</div>
<a class="anchor" id="adda681cbeb3f22e43d35105ad4608b91"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::Match" ref="adda681cbeb3f22e43d35105ad4608b91" args="(OBMol &mol, bool single=false)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">bool Match </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> & </td>
<td class="paramname"><em>mol</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">bool </td>
<td class="paramname"><em>single</em> = <code>false</code> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Perform SMARTS matching for the pattern specified using <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ab90ce667d180e55f26e7054ed1c6c8b1">Init()</a>. </p>
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">mol</td><td>The molecule to use for matching </td></tr>
<tr><td class="paramname">single</td><td>Whether only a single match is required (faster). Default is false. </td></tr>
</table>
</dd>
</dl>
<dl class="return"><dt><b>Returns:</b></dt><dd>Whether matches occurred </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBBondTyper.shtml#aa5af3b65ac3956ea6ee5e16198e5bb7a">OBBondTyper::AssignFunctionalGroupBonds()</a>, <a class="el" href="namespaceOpenBabel.shtml#a13eb26f56a8a475622fba5fc01d4d50e">OpenBabel::CorrectBadResonanceForm()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6b78f4cdf91366de39994ade8edc9775">OBMol::DoTransformations()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#abfdefac42d3c895920f1f715f0d710a5">OBAtom::MatchesSMARTS()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#ab74a82552a9576514b189e2a265d5f5a">OBMol::NewPerceiveKekuleBonds()</a>.</p>
</div>
</div>
<a class="anchor" id="a11be59e45293ecb49945b0a3b6f6a84b"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::Match" ref="a11be59e45293ecb49945b0a3b6f6a84b" args="(OBMol &mol, std::vector< std::vector< int > > &mlist, MatchType mtype=All) const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">bool Match </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> & </td>
<td class="paramname"><em>mol</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">std::vector< std::vector< int > > & </td>
<td class="paramname"><em>mlist</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a747637046be33d7273262104aad8069d">MatchType</a> </td>
<td class="paramname"><em>mtype</em> = <code>All</code> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td> const</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Perform SMARTS matching for the pattern specified using <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ab90ce667d180e55f26e7054ed1c6c8b1">Init()</a>. This version is (more) thread safe. </p>
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">mol</td><td>The molecule to use for matching </td></tr>
<tr><td class="paramname">mlist</td><td>The resulting match list </td></tr>
<tr><td class="paramname">mtype</td><td>The match type to use. Default is All. </td></tr>
</table>
</dd>
</dl>
<dl class="return"><dt><b>Returns:</b></dt><dd>Whether matches occurred </dd></dl>
</div>
</div>
<a class="anchor" id="afaa1fd8e8e32a6dfda6fb2d0ecd4e6f5"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::HasMatch" ref="afaa1fd8e8e32a6dfda6fb2d0ecd4e6f5" args="(OBMol &mol) const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">bool HasMatch </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> & </td>
<td class="paramname"><em>mol</em></td><td>)</td>
<td> const</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Thread safe check for any SMARTS match </p>
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">mol</td><td>The molecule to use for matching </td></tr>
</table>
</dd>
</dl>
<dl class="return"><dt><b>Returns:</b></dt><dd>Whether there exists any match </dd></dl>
</div>
</div>
<a class="anchor" id="aafeef4d5a61d7d6b3c5b6120267359a0"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::RestrictedMatch" ref="aafeef4d5a61d7d6b3c5b6120267359a0" args="(OBMol &mol, std::vector< std::pair< int, int > > &pairs, bool single=false)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">bool RestrictedMatch </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> & </td>
<td class="paramname"><em>mol</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">std::vector< std::pair< int, int > > & </td>
<td class="paramname"><em>pairs</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">bool </td>
<td class="paramname"><em>single</em> = <code>false</code> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBRotorRules.shtml#ab7527366ed1bf39da7123e3ad65d96ad">OBRotorRules::GetRotorIncrements()</a>.</p>
</div>
</div>
<a class="anchor" id="a1626ba77086e16c8ddcdee647937d905"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::RestrictedMatch" ref="a1626ba77086e16c8ddcdee647937d905" args="(OBMol &mol, OBBitVec &bv, bool single=false)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">bool RestrictedMatch </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> & </td>
<td class="paramname"><em>mol</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBBitVec.shtml">OBBitVec</a> & </td>
<td class="paramname"><em>bv</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">bool </td>
<td class="paramname"><em>single</em> = <code>false</code> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a299d4f22a95890bf259cb12b4664a0ea"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::NumMatches" ref="a299d4f22a95890bf259cb12b4664a0ea" args="() const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">unsigned int NumMatches </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the number of non-unique SMARTS matches To get the number of unique SMARTS matches, query <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ade3dbfa0989e51224e19b38932b05c1b">GetUMapList()</a>->size() </dd></dl>
</div>
</div>
<a class="anchor" id="a5633f1fa229ec0ff8fd3991e09d791c2"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::GetMapList" ref="a5633f1fa229ec0ff8fd3991e09d791c2" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">std::vector<std::vector<int> >& GetMapList </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the entire list of non-unique matches for this pattern </dd></dl>
<dl class="see"><dt><b>See also:</b></dt><dd><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ade3dbfa0989e51224e19b38932b05c1b">GetUMapList()</a> </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBRotorRules.shtml#ab7527366ed1bf39da7123e3ad65d96ad">OBRotorRules::GetRotorIncrements()</a>.</p>
</div>
</div>
<a class="anchor" id="a548b220ea8c00d0297e81ebc7b31c6d7"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::BeginMList" ref="a548b220ea8c00d0297e81ebc7b31c6d7" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">std::vector<std::vector<int> >::iterator BeginMList </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>An iterator over the (non-unique) match list, starting at the beginning </dd></dl>
</div>
</div>
<a class="anchor" id="a7db4777fec63048db41fb890ac0a22ac"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::EndMList" ref="a7db4777fec63048db41fb890ac0a22ac" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">std::vector<std::vector<int> >::iterator EndMList </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>An iterator over the non-unique match list, set to the end </dd></dl>
</div>
</div>
<a class="anchor" id="ade3dbfa0989e51224e19b38932b05c1b"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::GetUMapList" ref="ade3dbfa0989e51224e19b38932b05c1b" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">std::vector< std::vector< int > > & GetUMapList </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the entire list of unique matches for this pattern A unique match is defined as one which does not cover the identical atoms that a previous match has covered.</dd></dl>
<p>For instance, the pattern [OD1]~C~[OD1] describes a carboxylate group. This pattern will match both atom number permutations of the carboxylate, and if <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a5633f1fa229ec0ff8fd3991e09d791c2">GetMapList()</a> is called, both matches will be returned. If <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ade3dbfa0989e51224e19b38932b05c1b">GetUMapList()</a> is called only unique matches of the pattern will be returned. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBBondTyper.shtml#aa5af3b65ac3956ea6ee5e16198e5bb7a">OBBondTyper::AssignFunctionalGroupBonds()</a>, <a class="el" href="namespaceOpenBabel.shtml#a13eb26f56a8a475622fba5fc01d4d50e">OpenBabel::CorrectBadResonanceForm()</a>, and <a class="el" href="classOpenBabel_1_1OBAtom.shtml#abfdefac42d3c895920f1f715f0d710a5">OBAtom::MatchesSMARTS()</a>.</p>
</div>
</div>
<a class="anchor" id="a6891bcec2059a979cff31cd7970a76a3"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::WriteMapList" ref="a6891bcec2059a979cff31cd7970a76a3" args="(std::ostream &)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void WriteMapList </td>
<td>(</td>
<td class="paramtype">std::ostream & </td>
<td class="paramname"><em>ofs</em></td><td>)</td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Debugging -- write a list of matches to the output stream. </p>
</div>
</div>
<hr/><h2>Member Data Documentation</h2>
<a class="anchor" id="a36fb3feb1132393275cf6164d3ccf2a9"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::_d" ref="a36fb3feb1132393275cf6164d3ccf2a9" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">OBSmartsPrivate* <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a36fb3feb1132393275cf6164d3ccf2a9">_d</a><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Internal data storage for future expansion. </p>
</div>
</div>
<a class="anchor" id="a9aa91437a607c7d33353f38857add180"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::_growbond" ref="a9aa91437a607c7d33353f38857add180" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">std::vector<bool> <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a9aa91437a607c7d33353f38857add180">_growbond</a><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="deprecated"><dt><b><a class="el" href="deprecated.shtml#_deprecated000064">Deprecated:</a></b></dt><dd>(Not used) </dd></dl>
</div>
</div>
<a class="anchor" id="ab4d28e672d513c538ae9ff92e409bece"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::_mlist" ref="ab4d28e672d513c538ae9ff92e409bece" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">std::vector<std::vector<int> > <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ab4d28e672d513c538ae9ff92e409bece">_mlist</a><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>The list of matches. </p>
</div>
</div>
<a class="anchor" id="ad43f81cd2cc637e810b38c7686d9917d"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::_pat" ref="ad43f81cd2cc637e810b38c7686d9917d" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="structOpenBabel_1_1Pattern.shtml">Pattern</a>* <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#ad43f81cd2cc637e810b38c7686d9917d">_pat</a><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>The parsed SMARTS pattern. </p>
</div>
</div>
<a class="anchor" id="a433559ab344e4266e3d109bce29ee417"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::_str" ref="a433559ab344e4266e3d109bce29ee417" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">std::string <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a433559ab344e4266e3d109bce29ee417">_str</a><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>The string of the SMARTS expression. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a644ca84fee80513682392b90a2841ec6">OBSmartsPattern::operator=()</a>.</p>
</div>
</div>
<a class="anchor" id="af076ed3307ccc419f46ed857bb321a2f"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::_buffer" ref="af076ed3307ccc419f46ed857bb321a2f" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">char* <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#af076ed3307ccc419f46ed857bb321a2f">_buffer</a><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a24f5f7e6d2d4aeccecabdbbf89719bc5"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::LexPtr" ref="a24f5f7e6d2d4aeccecabdbbf89719bc5" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">char* <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a24f5f7e6d2d4aeccecabdbbf89719bc5">LexPtr</a><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a2860b525fbfe4f29b416c37f8b13f561"></a><!-- doxytag: member="OpenBabel::OBSmartsPattern::MainPtr" ref="a2860b525fbfe4f29b416c37f8b13f561" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">char* <a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml#a2860b525fbfe4f29b416c37f8b13f561">MainPtr</a><code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<hr/>The documentation for this class was generated from the following files:<ul>
<li><a class="el" href="parsmart_8h_source.shtml">parsmart.h</a></li>
<li><a class="el" href="parsmart_8cpp.shtml">parsmart.cpp</a></li>
</ul>
</div>
<!-- window showing the filter options -->
<div id="MSearchSelectWindow"
onmouseover="return searchBox.OnSearchSelectShow()"
onmouseout="return searchBox.OnSearchSelectHide()"
onkeydown="return searchBox.OnSearchSelectKey(event)">
<a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(0)"><span class="SelectionMark"> </span>All</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(1)"><span class="SelectionMark"> </span>Classes</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(2)"><span class="SelectionMark"> </span>Namespaces</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(3)"><span class="SelectionMark"> </span>Files</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(4)"><span class="SelectionMark"> </span>Functions</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(5)"><span class="SelectionMark"> </span>Variables</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(6)"><span class="SelectionMark"> </span>Typedefs</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(7)"><span class="SelectionMark"> </span>Enumerations</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(8)"><span class="SelectionMark"> </span>Enumerator</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(9)"><span class="SelectionMark"> </span>Friends</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(10)"><span class="SelectionMark"> </span>Defines</a></div>
<!-- iframe showing the search results (closed by default) -->
<div id="MSearchResultsWindow">
<iframe src="javascript:void(0)" frameborder="0"
name="MSearchResults" id="MSearchResults">
</iframe>
</div>
</div><!-- end content -->
<!--#include file="footer.html" -->
<div id="footer">
<hr size="1">
<img src="http://openbabel.org/babel256.png" width="136" height="127" alt="" style="float: left;" />
<p>This file is part of the documentation for <a href="http://openbabel.org/wiki/">Open Babel</a>, version 2.3.</p>
<div class="bottom">
Documentation copyright © 1998-2007, the <a href="http://openbabel.org/wiki/THANKS">Open Babel Developers</a>.<br>
Open Babel is hosted by: <a href="http://sourceforge.net">
<img src="http://sourceforge.net/sflogo.php?group_id=40728"
width="88" height="31" border="0" alt="SourceForge Logo"></a><br>
Generated on Thu Oct 13 2011 16:08:11 by <a href="http://www.doxygen.org/"><img src="doxygen.png" alt="doxygen" align="middle" border="0"></a> 1.7.5.1.
</div>
</body>
</html>
|
