BALL 1.5.0
simpleDescriptors.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4//
5
6#ifndef BALL_QSAR_SIMPLEDESCRIPTORS_H
7#define BALL_QSAR_SIMPLEDESCRIPTORS_H
8
9#ifndef BALL_QSAR_SIMPLEBASE_H
10# include <BALL/QSAR/simpleBase.h>
11#endif
12
13namespace BALL
14{
15 // 40 simple descriptors
16
20 : public SimpleBase
21 {
22 public:
23
25
26
32
36
39 virtual ~MolecularWeight();
41
47 MolecularWeight& operator = (const MolecularWeight& mw);
49 };
50
55 : public SimpleBase
56 {
57 public:
58
60
61
67
71
74 virtual ~NumberOfBonds();
76
82 NumberOfBonds& operator = (const NumberOfBonds& nb);
84 };
85
90 : public SimpleBase
91 {
92 public:
93
95
96
102
106
110
116 NumberOfSingleBonds& operator = (const NumberOfSingleBonds& nsb);
118 };
119
124 : public SimpleBase
125 {
126 public:
127
129
130
136
140
145
151 NumberOfDoubleBonds& operator = (const NumberOfDoubleBonds& ndb);
153 };
154
159 : public SimpleBase
160 {
161 public:
162
164
165
171
175
180
186 NumberOfTripleBonds& operator = (const NumberOfTripleBonds& ntb);
188 };
189
193 : public SimpleBase
194 {
195 public:
196
198
199
205
209
214
222 };
223
227 : public SimpleBase
228 {
229 public:
230
232
233
239
243
246 virtual ~NumberOfAtoms();
248
254 NumberOfAtoms& operator = (const NumberOfAtoms& na);
256 };
257
261 : public SimpleBase
262 {
263 public:
264
266
267
273
277
280 virtual ~NumberOfBoron();
282
288 NumberOfBoron& operator = (const NumberOfBoron& nb);
290 };
291
295 : public SimpleBase
296 {
297 public:
298
300
301
307
311
314 virtual ~NumberOfCarbon();
316
322 NumberOfCarbon& operator = (const NumberOfCarbon& nc);
324 };
325
329 : public SimpleBase
330 {
331 public:
332
334
335
341
345
350
356 NumberOfNitrogen& operator = (const NumberOfNitrogen& nn);
358 };
359
363 : public SimpleBase
364 {
365 public:
366
368
369
375
379
382 virtual ~NumberOfOxygen();
383
389 NumberOfOxygen& operator = (const NumberOfOxygen& no);
391 };
392
396 : public SimpleBase
397 {
398 public:
399
401
402
408
412
417
423 NumberOfFlourine& operator = (const NumberOfFlourine& nf);
425 };
426
430 : public SimpleBase
431 {
432 public:
433
435
436
442
446
451
454 //7
457 NumberOfPhosphorus& operator = (const NumberOfPhosphorus& np);
459 };
460
464 : public SimpleBase
465 {
466 public:
467
469
470
476
480
483 virtual ~NumberOfSulfur();
485
491 NumberOfSulfur& operator = (const NumberOfSulfur& ns);
493 };
494
498 : public SimpleBase
499 {
500 public:
501
503
504
510
514
519
525 NumberOfChlorine& operator = (const NumberOfChlorine& nc);
527 };
528
532 : public SimpleBase
533 {
534 public:
535
537
538
544
548
551 virtual ~NumberOfBromine();
553
559 NumberOfBromine& operator = (const NumberOfBromine& nb);
561 };
562
566 : public SimpleBase
567 {
568 public:
569
571
572
578
582
585 virtual ~NumberOfIodine();
587
593 NumberOfIodine& operator = (const NumberOfIodine& ni);
595 };
596
600 : public SimpleBase
601 {
602 public:
603
605
606
612
616
621
627 NumberOfHydrogen& operator = (const NumberOfHydrogen& nh);
629 };
630
634 : public SimpleBase
635 {
636 public:
637
639
640
646
650
653 virtual ~FormalCharge();
655
661 FormalCharge& operator = (const FormalCharge& fc);
663 };
664
670 : public SimpleBase
671 {
672 public:
673
675
676
682
686
691
697 NumberOfHeavyAtoms& operator = (const NumberOfHeavyAtoms& nha);
699 };
700
709 : public SimpleBase
710 {
711 public:
712
714
715
721
725
730
738 };
739
743 : public SimpleBase
744 {
745 public:
746
748
749
755
759
764
772
776 double compute(AtomContainer& ac);
778 };
779
785 : public SimpleBase
786 {
787 public:
788
790
791
797
801
806
814 };
815
821 : public SimpleBase
822 {
823 public:
824
826
827
833
837
842
850
854 double compute(AtomContainer& ac);
856 };
857
862 : public SimpleBase
863 {
864 public:
865
867
868
874
878
883
891 };
892
897 : public SimpleBase
898 {
899 public:
900
902
903
909
913
918
924 NumberOfHeavyBonds& operator = (const NumberOfHeavyBonds& nhb);
926 };
927
933 : public SimpleBase
934 {
935 public:
936
938
939
945
949
953
961 };
962
968 : public SimpleBase
969 {
970 public:
971
973
974
980
984
989
997
1001 double compute(AtomContainer& ac);
1003 };
1004
1010 : public SimpleBase
1011 {
1012 public:
1013
1015
1016
1022
1026
1031
1037 VertexAdjacency& operator = (const VertexAdjacency& va);
1039
1043 double compute(AtomContainer& ac);
1045 };
1046
1055 : public SimpleBase
1056 {
1057 public:
1058
1060
1061
1067
1071
1076
1084
1088 double compute(AtomContainer& ac);
1090 };
1091
1098 : public SimpleBase
1099 {
1100 public:
1101
1103
1104
1110
1114
1118
1123
1127 /*_ Getter which returns the Expression string
1128 */
1129 const String& getExpression() const;
1130
1131 /*_ Setter which sets the Expression string
1132 */
1133 void setExpression(const String& expression);
1134
1135 /*_ This method return the number, which is calculated
1136 using the Expression string.
1137 */
1138 double compute(AtomContainer& ac);
1140
1141
1149
1150
1151 private:
1152
1153 /*_ String which holds the expression.
1154 */
1155 String expression_;
1156 };
1157
1163 : public SimpleBase
1164 {
1165 public:
1166
1168
1169
1175
1179
1183
1188
1192 /*_ Setter which sets the Expression string
1193 */
1194 void setExpression(const String& expression);
1195
1196 /*_ Getter which returns the Expression string
1197 */
1198 const String& getExpression() const;
1199
1200 /*_ Methods which returns the number calcualted from
1201 the Expression string.
1202 */
1203 double compute(AtomContainer& ac);
1205
1213
1214
1215 private:
1216
1217 /*_ String which holds the expression.
1218 */
1219 String expression_;
1220 };
1221
1227 : public SimpleBase
1228 {
1229 public:
1230
1232
1233
1239
1243
1247
1252
1256 /*_ Getter which returns the Expression string
1257 */
1258 const String& getExpression() const;
1259
1260 /*_ Setter which set the Expression string
1261 */
1262 void setExpression(const String& expression);
1263
1264 /*_ Method which computes the number from the
1265 Expression string
1266 */
1267 double compute(AtomContainer& ac);
1269
1277
1278
1279 private:
1280
1281 /*_ String which holds the expression
1282 */
1283 String expression_;
1284 };
1285
1291 : public SimpleBase
1292 {
1293 public:
1294
1296
1297
1303
1307
1312
1320 };
1321
1326 : public SimpleBase
1327 {
1328 public:
1329
1331
1332
1338
1342
1347
1355 };
1356
1360 : public SimpleBase
1361 {
1362 public:
1363
1365
1366
1372
1375 SizeOfSSSR(const SizeOfSSSR& sizeofsssr);
1376
1379 virtual ~SizeOfSSSR();
1381
1387 SizeOfSSSR& operator = (const SizeOfSSSR& sssr);
1389 };
1390
1395 : public SimpleBase
1396 {
1397 public:
1398
1400
1401
1407
1411
1416
1424 };
1425
1431 : public SimpleBase
1432 {
1433 public:
1434
1436
1437
1443
1447
1452
1460 };
1461
1466 : public SimpleBase
1467 {
1468 public:
1469
1471
1472
1478
1482
1487
1495 };
1496
1502 : public SimpleBase
1503 {
1504 public:
1505
1507
1508
1514
1518
1523
1531 };
1532
1533} // namespace BALL
1534
1535#endif // BALL_QSAR_SIMPLEDESCRIPTORS_H
1536
#define BALL_CREATE(name)
Definition: create.h:62
Definition: constants.h:13
#define BALL_EXPORT
Definition: COMMON/global.h:50