rdworks 0.25.7__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (69) hide show
  1. rdworks/__init__.py +35 -0
  2. rdworks/autograph/__init__.py +4 -0
  3. rdworks/autograph/autograph.py +184 -0
  4. rdworks/autograph/centroid.py +90 -0
  5. rdworks/autograph/dynamictreecut.py +135 -0
  6. rdworks/autograph/nmrclust.py +123 -0
  7. rdworks/autograph/rckmeans.py +74 -0
  8. rdworks/bitqt/__init__.py +1 -0
  9. rdworks/bitqt/bitqt.py +355 -0
  10. rdworks/conf.py +374 -0
  11. rdworks/descriptor.py +36 -0
  12. rdworks/display.py +206 -0
  13. rdworks/ionized.py +170 -0
  14. rdworks/matchedseries.py +260 -0
  15. rdworks/mol.py +1522 -0
  16. rdworks/mollibr.py +887 -0
  17. rdworks/pka.py +38 -0
  18. rdworks/predefined/Asinex_fragment.xml +20 -0
  19. rdworks/predefined/Astex_RO3.xml +16 -0
  20. rdworks/predefined/Baell2010_PAINS/Baell2010A.xml +52 -0
  21. rdworks/predefined/Baell2010_PAINS/Baell2010B.xml +169 -0
  22. rdworks/predefined/Baell2010_PAINS/Baell2010C.xml +1231 -0
  23. rdworks/predefined/Baell2010_PAINS/PAINS-less-than-015-hits.xml +2048 -0
  24. rdworks/predefined/Baell2010_PAINS/PAINS-less-than-150-hits.xml +278 -0
  25. rdworks/predefined/Baell2010_PAINS/PAINS-more-than-150-hits.xml +83 -0
  26. rdworks/predefined/Baell2010_PAINS/makexml.py +70 -0
  27. rdworks/predefined/Brenk2008_Dundee/makexml.py +21 -0
  28. rdworks/predefined/CNS.xml +18 -0
  29. rdworks/predefined/ChEMBL_Walters/BMS.xml +543 -0
  30. rdworks/predefined/ChEMBL_Walters/Dundee.xml +318 -0
  31. rdworks/predefined/ChEMBL_Walters/Glaxo.xml +168 -0
  32. rdworks/predefined/ChEMBL_Walters/Inpharmatica.xml +276 -0
  33. rdworks/predefined/ChEMBL_Walters/LINT.xml +174 -0
  34. rdworks/predefined/ChEMBL_Walters/MLSMR.xml +351 -0
  35. rdworks/predefined/ChEMBL_Walters/PAINS.xml +1446 -0
  36. rdworks/predefined/ChEMBL_Walters/SureChEMBL.xml +501 -0
  37. rdworks/predefined/ChEMBL_Walters/makexml.py +40 -0
  38. rdworks/predefined/Hann1999_Glaxo/Hann1999.xml +168 -0
  39. rdworks/predefined/Hann1999_Glaxo/Hann1999Acid.xml +102 -0
  40. rdworks/predefined/Hann1999_Glaxo/Hann1999Base.xml +6 -0
  41. rdworks/predefined/Hann1999_Glaxo/Hann1999ElPh.xml +6 -0
  42. rdworks/predefined/Hann1999_Glaxo/Hann1999NuPh.xml +6 -0
  43. rdworks/predefined/Hann1999_Glaxo/makexml.py +83 -0
  44. rdworks/predefined/Kazius2005/Kazius2005.xml +114 -0
  45. rdworks/predefined/Kazius2005/makexml.py +66 -0
  46. rdworks/predefined/ZINC_druglike.xml +24 -0
  47. rdworks/predefined/ZINC_fragment.xml +14 -0
  48. rdworks/predefined/ZINC_leadlike.xml +15 -0
  49. rdworks/predefined/fragment.xml +7 -0
  50. rdworks/predefined/ionized/simple_smarts_pattern.csv +57 -0
  51. rdworks/predefined/ionized/smarts_pattern.csv +107 -0
  52. rdworks/predefined/misc/makexml.py +119 -0
  53. rdworks/predefined/misc/reactive-part-2.xml +104 -0
  54. rdworks/predefined/misc/reactive-part-3.xml +74 -0
  55. rdworks/predefined/misc/reactive.xml +321 -0
  56. rdworks/readin.py +312 -0
  57. rdworks/rgroup.py +2173 -0
  58. rdworks/scaffold.py +520 -0
  59. rdworks/std.py +143 -0
  60. rdworks/stereoisomers.py +127 -0
  61. rdworks/tautomers.py +20 -0
  62. rdworks/units.py +63 -0
  63. rdworks/utils.py +495 -0
  64. rdworks/xml.py +260 -0
  65. rdworks-0.25.7.dist-info/METADATA +37 -0
  66. rdworks-0.25.7.dist-info/RECORD +69 -0
  67. rdworks-0.25.7.dist-info/WHEEL +5 -0
  68. rdworks-0.25.7.dist-info/licenses/LICENSE +21 -0
  69. rdworks-0.25.7.dist-info/top_level.txt +1 -0
rdworks/predefined/ChEMBL_Walters/Dundee.xml ADDED
@@ -0,0 +1,318 @@
1
+ <?xml version="1.0" ?>
2
+ <Dundee>
3
+ <substructure name="(1) &gt; 2 ester substructures">
4
+ <SMARTS>C(=O)O[C,H1].C(=O)O[C,H1].C(=O)O[C,H1]</SMARTS>
5
+ </substructure>
6
+ <substructure name="(2) 2-halo pyridine">
7
+ <SMARTS>n1c([F,Cl,Br,I])cccc1</SMARTS>
8
+ </substructure>
9
+ <substructure name="(3) acid halide">
10
+ <SMARTS>C(=O)[Cl,Br,I,F]</SMARTS>
11
+ </substructure>
12
+ <substructure name="(4) acyclic C=C-O">
13
+ <SMARTS>C=[C!r]O</SMARTS>
14
+ </substructure>
15
+ <substructure name="(5) acyl cyanide">
16
+ <SMARTS>N#CC(=O)</SMARTS>
17
+ </substructure>
18
+ <substructure name="(6) acyl hydrazine">
19
+ <SMARTS>C(=O)N[NH2]</SMARTS>
20
+ </substructure>
21
+ <substructure name="(7) aldehyde">
22
+ <SMARTS>[CH1](=O)</SMARTS>
23
+ </substructure>
24
+ <substructure name="(8) Aliphatic long chain">
25
+ <SMARTS>[R0;D2][R0;D2][R0;D2][R0;D2]</SMARTS>
26
+ </substructure>
27
+ <substructure name="(9) alkyl halide">
28
+ <SMARTS>[CX4][Cl,Br,I]</SMARTS>
29
+ </substructure>
30
+ <substructure name="(10) amidotetrazole">
31
+ <SMARTS>c1nnnn1C=O</SMARTS>
32
+ </substructure>
33
+ <substructure name="(11) aniline">
34
+ <SMARTS>c1cc([NH2])ccc1</SMARTS>
35
+ </substructure>
36
+ <substructure name="(12) azepane">
37
+ <SMARTS>[CH2R2]1N[CH2R2][CH2R2][CH2R2][CH2R2][CH2R2]1</SMARTS>
38
+ </substructure>
39
+ <substructure name="(13) Azido substructure">
40
+ <SMARTS>N=[N+]=[N-]</SMARTS>
41
+ </substructure>
42
+ <substructure name="(14) Azo substructure">
43
+ <SMARTS>N#N</SMARTS>
44
+ </substructure>
45
+ <substructure name="(15) azocane">
46
+ <SMARTS>[CH2R2]1N[CH2R2][CH2R2][CH2R2][CH2R2][CH2R2][CH2R2]1</SMARTS>
47
+ </substructure>
48
+ <substructure name="(16) benzidine">
49
+ <SMARTS>[cR2]1[cR2][cR2]([Nv3X3,Nv4X4])[cR2][cR2][cR2]1[cR2]2[cR2][cR2][cR2]([Nv3X3,Nv4X4])[cR2][cR2]2</SMARTS>
50
+ </substructure>
51
+ <substructure name="(17) beta-keto/anhydride">
52
+ <SMARTS>[C,c](=O)[CX4,CR0X3,O][C,c](=O)</SMARTS>
53
+ </substructure>
54
+ <substructure name="(18) biotin analogue">
55
+ <SMARTS>C12C(NC(N1)=O)CSC2</SMARTS>
56
+ </substructure>
57
+ <substructure name="(19) Carbocation/anion">
58
+ <SMARTS>[C+,c+,C-,c-]</SMARTS>
59
+ </substructure>
60
+ <substructure name="(20) catechol">
61
+ <SMARTS>c1c([OH])c([OH,NH2,NH])ccc1</SMARTS>
62
+ </substructure>
63
+ <substructure name="(21) charged oxygen or sulfur atoms">
64
+ <SMARTS>[O+,o+,S+,s+]</SMARTS>
65
+ </substructure>
66
+ <substructure name="(22) chinone">
67
+ <SMARTS>C1(=[O,N])C=CC(=[O,N])C=C1</SMARTS>
68
+ </substructure>
69
+ <substructure name="(23) chinone">
70
+ <SMARTS>C1(=[O,N])C(=[O,N])C=CC=C1</SMARTS>
71
+ </substructure>
72
+ <substructure name="(24) conjugated nitrile substructure">
73
+ <SMARTS>C=[C!r]C#N</SMARTS>
74
+ </substructure>
75
+ <substructure name="(25) crown ether">
76
+ <SMARTS>[OR2,NR2]@[CR2]@[CR2]@[OR2,NR2]@[CR2]@[CR2]@[OR2,NR2]</SMARTS>
77
+ </substructure>
78
+ <substructure name="(26) cumarine">
79
+ <SMARTS>c1ccc2c(c1)ccc(=O)o2</SMARTS>
80
+ </substructure>
81
+ <substructure name="(27) cyanamide">
82
+ <SMARTS>N[CH2]C#N</SMARTS>
83
+ </substructure>
84
+ <substructure name="(28) cyanate/aminonitrile/thiocyanate">
85
+ <SMARTS>[N,O,S]C#N</SMARTS>
86
+ </substructure>
87
+ <substructure name="(29) cyanohydrins">
88
+ <SMARTS>N#CC[OH]</SMARTS>
89
+ </substructure>
90
+ <substructure name="(30) cycloheptane">
91
+ <SMARTS>[CR2]1[CR2][CR2][CR2][CR2][CR2][CR2]1</SMARTS>
92
+ </substructure>
93
+ <substructure name="(31) cycloheptane">
94
+ <SMARTS>[CR2]1[CR2][CR2]cc[CR2][CR2]1</SMARTS>
95
+ </substructure>
96
+ <substructure name="(32) cyclooctane">
97
+ <SMARTS>[CR2]1[CR2][CR2][CR2][CR2][CR2][CR2][CR2]1</SMARTS>
98
+ </substructure>
99
+ <substructure name="(33) cyclooctane">
100
+ <SMARTS>[CR2]1[CR2][CR2]cc[CR2][CR2][CR2]1</SMARTS>
101
+ </substructure>
102
+ <substructure name="(34) diaminobenzene">
103
+ <SMARTS>[cR2]1[cR2]c([N+0X3R0,nX3R0])c([N+0X3R0,nX3R0])[cR2][cR2]1</SMARTS>
104
+ </substructure>
105
+ <substructure name="(35) diaminobenzene">
106
+ <SMARTS>[cR2]1[cR2]c([N+0X3R0,nX3R0])[cR2]c([N+0X3R0,nX3R0])[cR2]1</SMARTS>
107
+ </substructure>
108
+ <substructure name="(36) diaminobenzene">
109
+ <SMARTS>[cR2]1[cR2]c([N+0X3R0,nX3R0])[cR2][cR2]c1([N+0X3R0,nX3R0])</SMARTS>
110
+ </substructure>
111
+ <substructure name="(37) diazo substructure">
112
+ <SMARTS>[N!R]=[N!R]</SMARTS>
113
+ </substructure>
114
+ <substructure name="(38) diketo substructure">
115
+ <SMARTS>[C,c](=O)[C,c](=O)</SMARTS>
116
+ </substructure>
117
+ <substructure name="(39) disulphide">
118
+ <SMARTS>SS</SMARTS>
119
+ </substructure>
120
+ <substructure name="(40) enamine">
121
+ <SMARTS>[CX2R0][NX3R0]</SMARTS>
122
+ </substructure>
123
+ <substructure name="(41) ester of HOBT">
124
+ <SMARTS>C(=O)Onnn</SMARTS>
125
+ </substructure>
126
+ <substructure name="(42) four member lactones">
127
+ <SMARTS>C1(=O)OCC1</SMARTS>
128
+ </substructure>
129
+ <substructure name="(43) halogenated ring">
130
+ <SMARTS>c1cc([Cl,Br,I,F])cc([Cl,Br,I,F])c1[Cl,Br,I,F]</SMARTS>
131
+ </substructure>
132
+ <substructure name="(44) halogenated ring">
133
+ <SMARTS>c1ccc([Cl,Br,I,F])c([Cl,Br,I,F])c1[Cl,Br,I,F]</SMARTS>
134
+ </substructure>
135
+ <substructure name="(45) heavy metal">
136
+ <SMARTS>[Hg,Fe,As,Sb,Zn,Se,se,Te,B,Si]</SMARTS>
137
+ </substructure>
138
+ <substructure name="(46) het-C-het not in ring">
139
+ <SMARTS>[NX3R0,NX4R0,OR0,SX2R0][CX4][NX3R0,NX4R0,OR0,SX2R0]</SMARTS>
140
+ </substructure>
141
+ <substructure name="(47) hydantoin">
142
+ <SMARTS>C1NC(=O)NC(=O)1</SMARTS>
143
+ </substructure>
144
+ <substructure name="(48) hydrazine">
145
+ <SMARTS>N[NH2]</SMARTS>
146
+ </substructure>
147
+ <substructure name="(49) hydroquinone">
148
+ <SMARTS>[OH]c1ccc([OH,NH2,NH])cc1</SMARTS>
149
+ </substructure>
150
+ <substructure name="(50) hydroxamic acid">
151
+ <SMARTS>C(=O)N[OH]</SMARTS>
152
+ </substructure>
153
+ <substructure name="(51) imine">
154
+ <SMARTS>C=[N!R]</SMARTS>
155
+ </substructure>
156
+ <substructure name="(52) imine">
157
+ <SMARTS>N=[CR0][N,n,O,S]</SMARTS>
158
+ </substructure>
159
+ <substructure name="(53) iodine">
160
+ <SMARTS>I</SMARTS>
161
+ </substructure>
162
+ <substructure name="(54) isocyanate">
163
+ <SMARTS>N=C=O</SMARTS>
164
+ </substructure>
165
+ <substructure name="(55) isolated alkene">
166
+ <SMARTS>[$([CH2]),$([CH][CX4]),$(C([CX4])[CX4])]=[$([CH2]),$([CH][CX4]),$(C([CX4])[CX4])]</SMARTS>
167
+ </substructure>
168
+ <substructure name="(56) ketene">
169
+ <SMARTS>C=C=O</SMARTS>
170
+ </substructure>
171
+ <substructure name="(57) methylidene-1,3-dithiole">
172
+ <SMARTS>S1C=CSC1=S</SMARTS>
173
+ </substructure>
174
+ <substructure name="(58) Michael acceptor">
175
+ <SMARTS>C=!@CC=[O,S]</SMARTS>
176
+ </substructure>
177
+ <substructure name="(59) Michael acceptor">
178
+ <SMARTS>[$([CH]),$(CC)]#CC(=O)[C,c]</SMARTS>
179
+ </substructure>
180
+ <substructure name="(60) Michael acceptor">
181
+ <SMARTS>[$([CH]),$(CC)]#CS(=O)(=O)[C,c]</SMARTS>
182
+ </substructure>
183
+ <substructure name="(61) Michael acceptor">
184
+ <SMARTS>C=C(C=O)C=O</SMARTS>
185
+ </substructure>
186
+ <substructure name="(62) Michael acceptor">
187
+ <SMARTS>[$([CH]),$(CC)]#CC(=O)O[C,c]</SMARTS>
188
+ </substructure>
189
+ <substructure name="(63) N oxide">
190
+ <SMARTS>[NX2,nX3][OX1]</SMARTS>
191
+ </substructure>
192
+ <substructure name="(64) N-acyl-2-amino-5-mercapto-1,3,4-thiadiazole">
193
+ <SMARTS>s1c(S)nnc1NC=O</SMARTS>
194
+ </substructure>
195
+ <substructure name="(65) N-C-halo">
196
+ <SMARTS>NC[F,Cl,Br,I]</SMARTS>
197
+ </substructure>
198
+ <substructure name="(66) N-halo">
199
+ <SMARTS>[NX3,NX4][F,Cl,Br,I]</SMARTS>
200
+ </substructure>
201
+ <substructure name="(67) N-hydroxyl pyridine">
202
+ <SMARTS>n[OH]</SMARTS>
203
+ </substructure>
204
+ <substructure name="(68) nitro substructure">
205
+ <SMARTS>[N+](=O)[O-]</SMARTS>
206
+ </substructure>
207
+ <substructure name="(69) N-nitroso">
208
+ <SMARTS>[#7]-N=O</SMARTS>
209
+ </substructure>
210
+ <substructure name="(70) oxime">
211
+ <SMARTS>[C,c]=N[OH]</SMARTS>
212
+ </substructure>
213
+ <substructure name="(71) oxime">
214
+ <SMARTS>[C,c]=NOC=O</SMARTS>
215
+ </substructure>
216
+ <substructure name="(72) Oxygen-nitrogen single bond">
217
+ <SMARTS>[OR0,NR0][OR0,NR0]</SMARTS>
218
+ </substructure>
219
+ <substructure name="(73) perfluorinated chain">
220
+ <SMARTS>[CX4](F)(F)[CX4](F)F</SMARTS>
221
+ </substructure>
222
+ <substructure name="(74) peroxide">
223
+ <SMARTS>OO</SMARTS>
224
+ </substructure>
225
+ <substructure name="(75) phenol ester">
226
+ <SMARTS>c1ccccc1OC(=O)[#6]</SMARTS>
227
+ </substructure>
228
+ <substructure name="(76) phenyl carbonate">
229
+ <SMARTS>c1ccccc1OC(=O)O</SMARTS>
230
+ </substructure>
231
+ <substructure name="(77) phosphor">
232
+ <SMARTS>P</SMARTS>
233
+ </substructure>
234
+ <substructure name="(78) phthalimide">
235
+ <SMARTS>[cR,CR]~C(=O)NC(=O)~[cR,CR]</SMARTS>
236
+ </substructure>
237
+ <substructure name="(79) Polycyclic aromatic hydrocarbon">
238
+ <SMARTS>a1aa2a3a(a1)A=AA=A3=AA=A2</SMARTS>
239
+ </substructure>
240
+ <substructure name="(80) Polycyclic aromatic hydrocarbon">
241
+ <SMARTS>a21aa3a(aa1aaaa2)aaaa3</SMARTS>
242
+ </substructure>
243
+ <substructure name="(81) Polycyclic aromatic hydrocarbon">
244
+ <SMARTS>a31a(a2a(aa1)aaaa2)aaaa3</SMARTS>
245
+ </substructure>
246
+ <substructure name="(82) polyene">
247
+ <SMARTS>[CR0]=[CR0][CR0]=[CR0]</SMARTS>
248
+ </substructure>
249
+ <substructure name="(83) quaternary nitrogen">
250
+ <SMARTS>[s,S,c,C,n,N,o,O]~[nX3+,NX3+](~[s,S,c,C,n,N])~[s,S,c,C,n,N]</SMARTS>
251
+ </substructure>
252
+ <substructure name="(84) quaternary nitrogen">
253
+ <SMARTS>[s,S,c,C,n,N,o,O]~[n+,N+](~[s,S,c,C,n,N,o,O])(~[s,S,c,C,n,N,o,O])~[s,S,c,C,n,N,o,O]</SMARTS>
254
+ </substructure>
255
+ <substructure name="(85) quaternary nitrogen">
256
+ <SMARTS>[*]=[N+]=[*]</SMARTS>
257
+ </substructure>
258
+ <substructure name="(86) saponine derivative">
259
+ <SMARTS>O1CCCCC1OC2CCC3CCCCC3C2</SMARTS>
260
+ </substructure>
261
+ <substructure name="(87) silicon halogen">
262
+ <SMARTS>[Si][F,Cl,Br,I]</SMARTS>
263
+ </substructure>
264
+ <substructure name="(88) stilbene">
265
+ <SMARTS>c1ccccc1C=Cc2ccccc2</SMARTS>
266
+ </substructure>
267
+ <substructure name="(89) sulfinic acid">
268
+ <SMARTS>[SX3](=O)[O-,OH]</SMARTS>
269
+ </substructure>
270
+ <substructure name="(90) Sulfonic acid">
271
+ <SMARTS>[C,c]S(=O)(=O)O[C,c]</SMARTS>
272
+ </substructure>
273
+ <substructure name="(91) Sulfonic acid">
274
+ <SMARTS>S(=O)(=O)[O-,OH]</SMARTS>
275
+ </substructure>
276
+ <substructure name="(92) sulfonyl cyanide">
277
+ <SMARTS>S(=O)(=O)C#N</SMARTS>
278
+ </substructure>
279
+ <substructure name="(93) sulfur oxygen single bond">
280
+ <SMARTS>[SX2]O</SMARTS>
281
+ </substructure>
282
+ <substructure name="(94) sulphate">
283
+ <SMARTS>OS(=O)(=O)[O-]</SMARTS>
284
+ </substructure>
285
+ <substructure name="(95) Sulphur-nitrogen single bond">
286
+ <SMARTS>[SX2H0][N]</SMARTS>
287
+ </substructure>
288
+ <substructure name="(96) Thiobenzothiazole">
289
+ <SMARTS>c12ccccc1(SC(S)=N2)</SMARTS>
290
+ </substructure>
291
+ <substructure name="(97) thiobenzothiazole">
292
+ <SMARTS>c12ccccc1(SC(=S)N2)</SMARTS>
293
+ </substructure>
294
+ <substructure name="(98) Thiocarbonyl substructure">
295
+ <SMARTS>[C,c]=S</SMARTS>
296
+ </substructure>
297
+ <substructure name="(99) thioester">
298
+ <SMARTS>SC=O</SMARTS>
299
+ </substructure>
300
+ <substructure name="(100) thiol">
301
+ <SMARTS>[S-]</SMARTS>
302
+ </substructure>
303
+ <substructure name="(101) thiol">
304
+ <SMARTS>[SH]</SMARTS>
305
+ </substructure>
306
+ <substructure name="(102) Three-membered heterocycle">
307
+ <SMARTS>*1[O,S,N]*1</SMARTS>
308
+ </substructure>
309
+ <substructure name="(103) triflate">
310
+ <SMARTS>OS(=O)(=O)C(F)(F)F</SMARTS>
311
+ </substructure>
312
+ <substructure name="(104) triphenyl methylsilyl">
313
+ <SMARTS>[SiR0,CR0](c1ccccc1)(c2ccccc2)(c3ccccc3)</SMARTS>
314
+ </substructure>
315
+ <substructure name="(105) triple bond">
316
+ <SMARTS>C#C</SMARTS>
317
+ </substructure>
318
+ </Dundee>
rdworks/predefined/ChEMBL_Walters/Glaxo.xml ADDED
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+ <?xml version="1.0" ?>
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+ <Glaxo>
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+ <substructure name="(1) R1 Reactive alkyl halides">
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+ <SMARTS>[Br,Cl,I][CX4;CH,CH2]</SMARTS>
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+ </substructure>
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+ <substructure name="(2) R2 Acid halides">
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+ <SMARTS>[S,C](=[O,S])[F,Br,Cl,I]</SMARTS>
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+ </substructure>
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+ <substructure name="(3) R3 Carbazides">
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+ <SMARTS>O=CN=[N+]=[N-]</SMARTS>
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+ </substructure>
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+ <substructure name="(4) R4 Sulphate esters">
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+ <SMARTS>COS(=O)O[C,c]</SMARTS>
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+ </substructure>
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+ <substructure name="(5) R5 Sulphonates">
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+ <SMARTS>COS(=O)(=O)[C,c]</SMARTS>
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+ </substructure>
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+ <substructure name="(6) R6 Acid anhydrides">
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+ <SMARTS>C(=O)OC(=O)</SMARTS>
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+ </substructure>
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+ <substructure name="(7) R7 Peroxides">
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+ <SMARTS>OO</SMARTS>
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+ </substructure>
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+ <substructure name="(8) R8 Pentafluorophenyl esters">
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+ <SMARTS>C(=O)Oc1c(F)c(F)c(F)c(F)c1(F)</SMARTS>
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+ </substructure>
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+ <substructure name="(9) R9 Paranitrophenyl esters">
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+ <SMARTS>C(=O)Oc1ccc(N(=O)~[OX1])cc1</SMARTS>
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+ </substructure>
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+ <substructure name="(10) R10 esters of HOBT">
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+ <SMARTS>C(=O)Onnn</SMARTS>
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+ </substructure>
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+ <substructure name="(11) R11 Isocyanates &amp; Isothiocyanates">
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+ <SMARTS>N=C=[S,O]</SMARTS>
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+ </substructure>
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+ <substructure name="(12) R12 Triflates">
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+ <SMARTS>OS(=O)(=O)C(F)(F)F</SMARTS>
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+ </substructure>
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+ <substructure name="(13) R13 lawesson's reagent and derivatives">
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+ <SMARTS>P(=S)(S)S</SMARTS>
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+ </substructure>
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+ <substructure name="(14) R14 phosphoramides">
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+ <SMARTS>NP(=O)(N)N</SMARTS>
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+ </substructure>
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+ <substructure name="(15) R15 Aromatic azides">
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+ <SMARTS>cN=[N+]=[N-]</SMARTS>
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+ </substructure>
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+ <substructure name="(16) R16 beta carbonyl quaternary Nitrogen">
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+ <SMARTS>C(=O)C[N+,n+]</SMARTS>
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+ </substructure>
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+ <substructure name="(17) R17 acylhydrazide">
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+ <SMARTS>[N;R0][N;R0]C(=O)</SMARTS>
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+ </substructure>
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+ <substructure name="(18) R18 Quaternary C, Cl, I, P or S">
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+ <SMARTS>[C+,Cl+,I+,P+,S+]</SMARTS>
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+ </substructure>
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+ <substructure name="(19) R19 Phosphoranes">
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+ <SMARTS>C=P</SMARTS>
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+ </substructure>
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+ <substructure name="(20) R20 Chloramidines">
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+ <SMARTS>[Cl]C([C&amp;R0])=N</SMARTS>
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+ </substructure>
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+ <substructure name="(21) R21 Nitroso">
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+ <SMARTS>[N&amp;D2](=O)</SMARTS>
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+ </substructure>
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+ <substructure name="(22) R22 P/S Halides">
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+ <SMARTS>[P,S][Cl,Br,F,I]</SMARTS>
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+ </substructure>
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+ <substructure name="(23) R23 Carbodiimide">
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+ <SMARTS>N=C=N</SMARTS>
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+ </substructure>
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+ <substructure name="(24) R24 Isonitrile">
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+ <SMARTS>[N+]#[C-]</SMARTS>
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+ </substructure>
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+ <substructure name="(25) R25 Triacyloximes">
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+ <SMARTS>C(=O)N(C(=O))OC(=O)</SMARTS>
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+ </substructure>
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+ <substructure name="(26) R26 Cyanohydrins">
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+ <SMARTS>N#CC[OH]</SMARTS>
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+ </substructure>
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+ <substructure name="(27) R27 Acyl cyanides">
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+ <SMARTS>N#CC(=O)</SMARTS>
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+ </substructure>
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+ <substructure name="(28) R28 Sulfonyl cyanides">
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+ <SMARTS>S(=O)(=O)C#N</SMARTS>
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+ </substructure>
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+ <substructure name="(29) R29 Cyanophosphonates">
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+ <SMARTS>P(OCC)(OCC)(=O)C#N</SMARTS>
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+ </substructure>
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+ <substructure name="(30) R30 Azocyanamides">
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+ <SMARTS>[N;R0]=[N;R0]C#N</SMARTS>
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+ </substructure>
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+ <substructure name="(31) R31 Azoalkanals">
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+ <SMARTS>[N;R0]=[N;R0]CC=O</SMARTS>
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+ </substructure>
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+ <substructure name="(32) I1 Aliphatic methylene chains 7 or more long">
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+ <SMARTS>[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0]</SMARTS>
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+ </substructure>
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+ <substructure name="(33) I2 Compounds with 4 or more acidic substructures">
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+ <SMARTS>[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH]</SMARTS>
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+ </substructure>
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+ <substructure name="(34) I3 Crown ethers">
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+ <SMARTS>[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1]</SMARTS>
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+ </substructure>
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+ <substructure name="(35) I4 Disulphides">
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+ <SMARTS>SS</SMARTS>
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+ </substructure>
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+ <substructure name="(36) I5 Thiols">
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+ <SMARTS>[SH]</SMARTS>
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+ </substructure>
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+ <substructure name="(37) I6 Epoxides, Thioepoxides, Aziridines">
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+ <SMARTS>C1[O,S,N]C1</SMARTS>
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+ </substructure>
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+ <substructure name="(38) I7 2,4,5 trihydroxyphenyl">
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+ <SMARTS>c([OH])c([OH])c([OH])</SMARTS>
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+ </substructure>
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+ <substructure name="(39) I8 2,3,4 trihydroxyphenyl">
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+ <SMARTS>c([OH])c([OH])cc([OH])</SMARTS>
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+ </substructure>
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+ <substructure name="(40) I9 Hydrazothiourea">
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+ <SMARTS>N=NC(=S)N</SMARTS>
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+ </substructure>
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+ <substructure name="(41) I10 Thiocyanate">
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+ <SMARTS>SC#N</SMARTS>
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+ </substructure>
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+ <substructure name="(42) I11 Benzylic quaternary Nitrogen">
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+ <SMARTS>cC[N+]</SMARTS>
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+ </substructure>
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+ <substructure name="(43) I12 Thioesters">
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+ <SMARTS>C[O,S;R0][C;R0](=S)</SMARTS>
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+ </substructure>
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+ <substructure name="(44) I13 Cyanamides">
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+ <SMARTS>N[CH2]C#N</SMARTS>
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+ </substructure>
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+ <substructure name="(45) I14 Four membered lactones">
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+ <SMARTS>C1(=O)OCC1</SMARTS>
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+ </substructure>
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+ <substructure name="(46) I15 Di and Triphosphates">
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+ <SMARTS>P(=O)([OH])OP(=O)[OH]</SMARTS>
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+ </substructure>
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+ <substructure name="(47) I16 Betalactams">
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+ <SMARTS>N1CCC1=O</SMARTS>
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+ </substructure>
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+ <substructure name="(48) N1 Quinones">
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+ <SMARTS>O=C1[#6]~[#6]C(=O)[#6]~[#6]1</SMARTS>
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+ </substructure>
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+ <substructure name="(49) N2 Polyenes">
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+ <SMARTS>C=CC=CC=CC=C</SMARTS>
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+ </substructure>
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+ <substructure name="(50) N3 Saponin derivatives">
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+ <SMARTS>O1CCCCC1OC2CCC3CCCCC3C2</SMARTS>
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+ </substructure>
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+ <substructure name="(51) N4 Cytochalasin derivatives">
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+ <SMARTS>O=C1NCC2CCCCC21</SMARTS>
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+ </substructure>
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+ <substructure name="(52) N5 Cycloheximide derivatives">
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+ <SMARTS>O=C1CCCC(N1)=O</SMARTS>
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+ </substructure>
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+ <substructure name="(53) N6 Monensin derivatives">
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+ <SMARTS>O1CCCCC1C2CCCO2</SMARTS>
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+ </substructure>
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+ <substructure name="(54) N7 Cyanidin derivatives">
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+ <SMARTS>[OH]c1cc([OH])cc2=[O+]C(=C([OH])Cc21)c3cc([OH])c([OH])cc3</SMARTS>
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+ </substructure>
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+ <substructure name="(55) N8 Squalestatin derivatives">
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+ <SMARTS>C12OCCC(O1)CC2</SMARTS>
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+ </substructure>
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+ </Glaxo>