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Protap / PLI_DAVIS /data /structure /kiba_mol3d_sdf /CHEMBL1084546.sdf
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11713159
 -OEChem-10052115143D
55 58 0 1 0 0 0 0 0999 V2000
 0.0126 2.9010 1.4572 S 0 0 0 0 0 0 0 0 0 0 0 0
 4.3736 -3.9560 0.4455 F 0 0 0 0 0 0 0 0 0 0 0 0
 4.2100 -2.5846 -1.2268 F 0 0 0 0 0 0 0 0 0 0 0 0
 4.2748 -1.8137 0.8056 F 0 0 0 0 0 0 0 0 0 0 0 0
 -5.6689 2.8675 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
 -0.7103 2.1025 2.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
 -0.5988 3.2236 0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
 -5.7898 0.5225 -0.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
 1.5781 2.2196 1.2065 N 0 0 1 0 0 0 0 0 0 0 0 0
 2.0145 -0.6440 -0.7091 N 0 0 0 0 0 0 0 0 0 0 0 0
 -1.8174 -3.1594 0.4079 N 0 0 0 0 0 0 0 0 0 0 0 0
 2.9984 3.6501 -0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
 0.0807 -1.8981 -0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0
 0.2926 -4.1459 0.6916 N 0 0 0 0 0 0 0 0 0 0 0 0
 -3.6809 -0.0253 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
 -3.7377 1.4688 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
 -4.9129 -0.5288 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
 -2.6374 -0.8784 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
 2.0974 1.7257 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
 -2.8599 -2.2541 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
 -5.1752 1.7568 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
 1.2429 0.4888 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
 2.2405 2.5308 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
 -5.1592 -1.8809 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
 -4.1099 -2.7506 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
 1.4263 -1.8408 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
 2.7600 2.0701 -2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
 -0.4172 -3.0634 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
 2.2607 -2.8799 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
 2.4311 1.9900 2.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
 0.4222 4.4391 2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
 3.5494 3.2147 -2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
 3.6348 3.9637 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
 1.6318 -4.0194 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
 3.7428 -2.8123 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
 -3.0388 1.9103 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
 -3.5842 1.8537 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
 -1.7057 -0.4572 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
 0.3834 0.6439 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
 0.8139 0.3151 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
 -6.7463 0.3974 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
 -6.1227 -2.2601 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
 -4.2708 -3.8226 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
 2.9516 -0.7295 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
 -2.1312 -4.0989 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
 2.6761 1.4624 -3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
 2.9372 2.9110 2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
 3.1841 1.2280 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
 1.8291 1.6147 3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
 -0.5110 4.9797 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
 1.0643 5.0274 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
 0.9092 4.2373 3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
 4.0813 3.5109 -3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
 4.2374 4.8652 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
 2.1904 -4.8971 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
 1 6 2 0 0 0 0
 1 7 2 0 0 0 0
 1 9 1 0 0 0 0
 1 31 1 0 0 0 0
 2 35 1 0 0 0 0
 3 35 1 0 0 0 0
 4 35 1 0 0 0 0
 5 21 2 0 0 0 0
 8 17 1 0 0 0 0
 8 21 1 0 0 0 0
 8 41 1 0 0 0 0
 9 23 1 0 0 0 0
 9 30 1 0 0 0 0
 10 22 1 0 0 0 0
 10 26 1 0 0 0 0
 10 44 1 0 0 0 0
 11 20 1 0 0 0 0
 11 28 1 0 0 0 0
 11 45 1 0 0 0 0
 12 23 1 0 0 0 0
 12 33 2 0 0 0 0
 13 26 2 0 0 0 0
 13 28 1 0 0 0 0
 14 28 2 0 0 0 0
 14 34 1 0 0 0 0
 15 16 1 0 0 0 0
 15 17 2 0 0 0 0
 15 18 1 0 0 0 0
 16 21 1 0 0 0 0
 16 36 1 0 0 0 0
 16 37 1 0 0 0 0
 17 24 1 0 0 0 0
 18 20 2 0 0 0 0
 18 38 1 0 0 0 0
 19 22 1 0 0 0 0
 19 23 2 0 0 0 0
 19 27 1 0 0 0 0
 20 25 1 0 0 0 0
 22 39 1 0 0 0 0
 22 40 1 0 0 0 0
 24 25 2 0 0 0 0
 24 42 1 0 0 0 0
 25 43 1 0 0 0 0
 26 29 1 0 0 0 0
 27 32 2 0 0 0 0
 27 46 1 0 0 0 0
 29 34 2 0 0 0 0
 29 35 1 0 0 0 0
 30 47 1 0 0 0 0
 30 48 1 0 0 0 0
 30 49 1 0 0 0 0
 31 50 1 0 0 0 0
 31 51 1 0 0 0 0
 31 52 1 0 0 0 0
 32 33 1 0 0 0 0
 32 53 1 0 0 0 0
 33 54 1 0 0 0 0
 34 55 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11713159
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
101
45
85
294
268
130
129
156
310
69
87
75
273
215
243
351
302
335
263
277
112
252
368
313
295
341
315
343
349
314
300
246
182
265
293
155
84
309
355
325
149
119
240
363
260
223
50
344
311
55
83
359
56
318
224
301
204
151
171
64
245
114
275
160
113
37
274
193
261
211
132
198
162
118
152
362
142
134
298
238
169
291
103
250
282
233
272
324
264
175
281
208
312
173
366
82
163
18
342
77
328
135
128
58
154
19
229
212
269
10
72
356
327
95
144
242
35
20
91
251
191
174
71
127
217
100
123
52
338
258
306
117
287
370
3
76
30
339
92
16
336
43
220
364
283
124
288
367
290
70
214
9
257
227
267
237
36
146
259
266
7
102
164
195
284
185
255
23
147
51
168
107
61
253
326
4
79
353
249
228
296
41
177
49
270
225
90
276
285
108
241
221
44
305
254
332
105
317
190
286
86
226
202
279
205
361
8
189
280
15
236
104
187
67
369
60
292
167
170
303
137
244
78
99
26
24
323
333
348
109
222
316
29
131
213
201
96
207
157
97
262
186
115
278
94
42
200
256
68
235
140
88
34
176
106
320
271
159
93
218
360
28
304
337
329
334
46
330
111
216
33
346
239
247
206
73
199
210
148
357
321
358
196
13
39
203
153
347
172
2
232
122
38
307
63
319
181
194
141
27
133
21
150
179
143
110
350
62
145
74
192
184
297
365
183
352
197
120
80
230
158
98
54
136
371
219
14
66
234
308
121
165
299
125
209
65
6
161
12
166
40
331
25
116
47
248
345
139
81
48
17
340
354
178
231
31
53
138
126
89
322
289
57
59
11
22
32
180
5
188
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 1.33
10 -0.87
11 -0.6
12 -0.62
13 -0.62
14 -0.62
15 -0.14
16 0.2
17 0.12
18 -0.15
19 -0.14
2 -0.34
20 0.1
21 0.57
22 0.51
23 0.51
24 -0.15
25 -0.15
26 0.41
27 -0.15
28 0.72
29 -0.14
3 -0.34
30 0.36
31 0.11
32 -0.15
33 0.16
34 0.16
35 1.16
38 0.15
4 -0.34
41 0.37
42 0.15
43 0.15
44 0.4
45 0.4
46 0.15
5 -0.57
53 0.15
54 0.15
55 0.15
6 -0.65
7 -0.65
8 -0.55
9 -0.69
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 donor
1 12 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
4 11 13 14 28 cation
5 8 15 16 17 21 rings
6 12 19 23 27 32 33 rings
6 13 14 26 28 29 34 rings
6 15 17 18 20 24 25 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
35
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
18
> <PUBCHEM_CONFORMER_ID>
00B2BA8700000001
> <PUBCHEM_MMFF94_ENERGY>
112.5671
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.006
> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18120925114899576547
1100329 8 18337956667044785007
11582403 64 16482450797296403498
12156800 1 16520723319316437208
12166972 35 18337952277651667907
12788726 201 17838336285591893091
140371 6 18198352744933828415
14068700 675 18197773297936669826
14114211 68 17973751312982031271
14347329 18 17974575997947493741
144659 178 18339922606678387840
14725015 67 17549257485763394067
15210252 30 18263361387185133434
15351339 4 18410860992399551600
15968369 26 18265875021379728393
161222 10 17193219776344440277
17627616 140 18337117859588757388
20764821 26 18413107273301678529
21133410 127 17895188948262945181
21987440 362 18124285424066207608
22113638 7 17762064237767597721
23536364 44 18055385610248196452
23559900 14 18410283688839636599
3298306 158 18126562551401490291
3388396 114 18195512921774895975
463206 1 18269841917467208201
469060 322 17829895330894063954
46939830 39 17751934514296919974
508706 21 17548981508339391583
5252454 2 18124614208360325547
5265222 85 17688038925595414157
9981440 41 17972321990736857307
9982175 49 17905915603029569792
> <PUBCHEM_SHAPE_MULTIPOLES>
649.84
10.48
7.22
1.78
12.46
3.03
0.4
-3.38
-4.25
-5.61
1.77
-2.16
-2.22
-0.53
> <PUBCHEM_SHAPE_SELFOVERLAP>
1399.443
> <PUBCHEM_SHAPE_VOLUME>
361.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$