summaryrefslogtreecommitdiff
path: root/pyrrolizidine-alkaloids/tensorflow/pred.nn.v5-ext-Padel-2D.csv
blob: 5d42a0f3f7f9715767f291000a03a86684899303 (plain)
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
name,pred
9415,0.004102263
5281743,0.66782004
73614,0.033317894
119040,0.02693269
280564,0.008849829
5280906,0.3451186
5281733,0.3451186
5281734,0.033395417
5281744,0.7811681
5281756,0.66782004
5380876,0.050022624
21606566,0.5719613
613201,0.89707357
5281750,0.7011135
5355258,0.12851903
9341,0.2826894
10198,0.0022310042
577603,0.8674533
99322,0.27146602
185716,0.654318
442726,0.011508391
5281753,0.4246357
5281754,0.4246357
6269253,0.24917969
6440301,0.34971523
6440889,0.7754763
6441178,0.750012
12308873,0.9241325
15120074,0.5762985
15736564,0.726333
76957522,0.90848845
98222,0.8333009
197173,0.0019563898
259727,0.061045878
268949,0.000916899
279070,0.69615936
323256,0.3872764
333106,0.017538313
333468,0.0016530056
333469,0.0020395478
340066,0.008849829
341142,0.004334079
357033,0.026122767
357034,0.036117893
5281729,0.77636456
5458800,0.46988901
6438237,0.7011135
6440654,0.27271777
6604611,0.66782004
10569934,0.18893994
21771304,0.01161393
44284782,0.014285254
44284870,0.014122108
44374459,0.10549688
44374601,0.07193216
44559289,0.19319755
71449185,0.1864312
71449186,0.1922603
71458133,0.053818237
76313095,0.19662419
76315880,0.054170668
76330453,0.78332996
76334042,0.3552607
59827875,0.33330932
91554673,0.33330932
31745,0.7811681
33555,0.195191
43040,0.16325228
72614,0.50898886
107939,0.050022624
119052,0.8922323
119390,0.46988901
148316,0.03934455
148317,0.002191895
148318,0.41389427
148326,0.011494452
153499,0.25057188
156006,0.11737788
156038,0.17885321
156169,0.21108408
156170,0.03587858
156778,0.6741801
157017,0.2260679
158192,0.92741185
162662,0.6381995
165417,0.57314825
165551,0.16915146
167211,0.42067948
169196,0.26748517
169779,0.8788902
179107,0.23147461
180203,0.055134393
180509,0.71936
181267,0.94754285
181871,0.267293
181990,0.6236976
182761,0.2873222
186182,0.08261808
186973,0.009315485
186974,0.005550715
186977,0.7549822
186980,0.008472061
187805,0.0028669601
188435,0.231253
189677,0.055401195
190233,0.0015402354
213104,0.000916899
427386,1.1229319e-05
427628,0.33366707
427631,0.23145013
427636,1.7965463e-05
428743,0.215259
442740,0.39226264
442742,0.89707357
494923,0.24917969
522876,0.32834974
610955,0.018854905
636922,0.06482546
638871,0.20163517
638872,0.04457491
3033169,0.22511299
3038510,0.00066301075
3080172,0.16829562
3085052,0.005991877
3086069,0.107223965
3360000,0.014020363
5036864,0.5722745
5134178,0.20339999
5255771,0.114208624
5281721,0.039015256
5318830,0.04457491
5319875,0.004102263
5319976,0.4246357
5320165,0.23170117
5321160,0.7735165
5368830,0.20181501
5379437,0.9324587
5566367,0.7011135
5969895,0.7811681
6104648,0.050022624
6254547,0.5722745
6351912,0.89707357
6429351,0.042811673
6429352,0.09731196
6429354,0.16635332
6429355,0.1838749
6429356,0.001195681
6431047,0.58793664
6431048,0.17480683
6433648,0.033395417
6433995,0.90848845
6437833,0.9844755
6437851,0.8156082
6440495,0.07953135
6440559,0.027607223
6440796,0.32834974
6440923,0.88273877
6441608,0.015758468
6442429,0.21942148
6442556,0.0022703374
6442559,0.9324587
6442619,0.35606977
6443105,0.007476843
6556553,0.02693269
6708770,0.87284166
7082455,0.7011135
7224673,0.5722745
7457361,8.3693e-06
9548770,0.017209716
9975102,0.0106938165
10023607,0.21643731
10095536,0.501744
10251171,0.78951496
10253491,0.36801416
10412383,0.19811538
10548599,0.12890342
10569935,0.74949324
10572157,0.016584774
10577975,0.25330037
10597940,0.0131574515
10639512,0.19962555
10696910,0.005923441
10710914,0.19962555
10719345,0.010100271
10759513,0.1537799
10838897,0.41635925
10938567,0.15832132
10939203,0.53612775
10991752,0.21166769
10992912,0.12086885
10996028,0.08875425
11008580,0.009883557
11011039,0.00012713294
11014516,0.008749837
11058357,0.3243539
11068907,0.26939994
11241297,0.03148309
11436705,0.21455209
11522514,0.017043361
11594349,0.08380006
11618501,0.010334635
11811349,0.3243539
11827237,0.57661605
11827238,0.46977288
12085704,0.045206312
12085705,0.5162978
12085706,0.52635586
12299896,0.3451186
12308839,0.77636456
13195112,0.039015256
13258912,0.35606977
14313395,0.24917969
14313398,0.04457491
14589301,0.025969023
14680172,0.14885323
14825842,0.4457287
14845641,0.19768222
14845643,0.18088707
15060933,0.17885321
15060936,0.2670062
15240755,0.12686668
15286355,0.7929527
15286357,0.008605334
15286358,0.6795356
15558714,0.026305929
15559784,0.00066301075
15765644,0.58793664
15765645,0.004246925
15967910,0.5288454
16687858,0.074152835
20056157,0.0019563898
20056173,0.42559934
20106090,0.35227975
20839516,0.7754763
21124823,0.01666949
21586628,5.295137e-05
21586631,0.027607223
21606568,0.5458968
21671366,0.005041937
21671448,0.20930335
21762186,0.40776736
21762187,0.028138692
21762188,0.00025284794
21762361,0.15226476
21762363,3.7536924e-05
23305243,0.88273877
23305253,0.750012
23350898,0.017209716
23968120,0.03942731
26879145,0.215259
38364109,0.0039488156
44374956,0.0157019
53462637,0.2260679
56776345,0.012442288
71358863,0.0020709895
71440312,0.002087073
72701752,0.107909575
72702799,0.02236286
72702800,0.14582792
73759932,0.20369986
73893110,0.010692431
73893120,0.21376386
73893122,0.121003285
73893125,0.6203447
78358487,0.7260724
91735634,0.20080593
91746708,0.92741185
91746994,0.8034663
91746995,0.7081424
91746999,0.9241325
91747008,0.045440115
91747009,0.57970345
91747010,0.11821051
91747011,0.1634328
91747348,0.1668801
91747349,0.38535085
91747351,0.42719212
91747352,0.01149839
91747355,0.1357247
91747358,0.62056404
91747359,0.62056404
91747605,0.045800917
91747606,0.14999267
91747608,0.0527641
91747609,0.18426277
91747611,0.18426277
91748008,0.49644908
91748009,0.23503003
91748011,0.1537799
91748012,0.19962555
91749686,0.75658494
91749687,0.58029985
91749688,0.0158384
91749690,0.0067484803
91749691,0.11281796
91749692,0.006049769
91751310,0.26653948
91751311,0.20264228
91751312,0.28908342
91751313,0.24840553
91751314,0.026203856
91751316,0.14934215
91751437,0.004246925
91752775,0.8160887
91752874,0.0025683953
91752876,0.19957581
91752877,0.0060549094
91753270,0.18926343
91753274,0.20361002
91753673,0.2806551
92167309,2.8955397e-05
92170778,0.12851903
92240481,0.033317894
92245581,0.008849829
92245583,0.008849829
92245889,0.0019563898
92245890,0.0019563898
92245891,0.0019563898
92245892,0.0019563898
92254804,0.46988901
92258314,0.33366707
92258315,0.33366707
92258316,0.33366707
92258317,0.33366707
92258329,1.7965463e-05
94908779,0.69615936
100854393,0.012442288
100925967,0.26939994
100979629,0.26608062
100979630,0.07781015
100979631,0.23761015
101134822,0.895023
101244775,0.057943203
101244776,0.38428015
101286187,0.06913796
101288094,0.6215883
101289784,0.30619305
101339003,0.77636456
101339004,0.02236286
101339005,0.09780107
101339006,0.07953135
101360987,0.028152352
101526911,0.39794365
101602684,0.3748651
101605596,0.45569468
101609673,0.07953135
101609674,0.16673067
101613210,0.019211527
101613211,0.013586742
101616166,0.017868731
101635998,0.29171547
101648301,0.018854905
101664189,0.020722808
101674026,0.7600633
101674027,0.5647726
101696510,0.33095926
101705400,0.055223543
101705715,0.32834974
101779180,0.014673978
101915797,0.27876204
101915798,0.6605383
101915799,0.19811538
101949642,0.29577854
102004942,0.590388
102064908,0.014048094
102090418,0.0010889274
102092537,0.74949324
102115589,0.50502455
102115628,0.016777009
102122201,0.07532461
102144111,0.41699162
102207572,0.3995145
102228697,0.14582792
102228698,0.02236286
102228699,0.107909575
102445396,0.5760987
102478913,7.189304e-05
102588230,0.7500013
118701696,0.17885321
5380224,0.18910287
442706,0.047972284
32319,0.0093275085
158633,0.108447894
190040,0.06185965
5352405,0.22349536
11723103,0.19059426
91747534,0.0002267122
91747615,0.0879784
101044824,0.736959
101044825,0.32767
5281720,0.7652732
5459074,0.13332208
5281752,0.9739569
5284440,0.99804956
5281740,0.3631296
6441254,0.93198603
22310115,0.99353695
12041879,0.99403256
44559774,0.8214833
59827871,0.9972919
119243,0.99804956
526538,0.9911035
3713463,0.99065304
4095226,0.9656
5281726,0.97150725
5284370,0.9610882
6324941,0.9610882
6428023,0.9911035
6440206,0.99872196
6440207,0.9911035
6440919,0.9869216
6440920,0.9911035
6440921,0.99872196
6441405,0.99353695
6442432,0.94607896
10880125,0.87335205
11111309,0.4213687
12304138,0.38349348
14313730,0.79930496
21606532,0.9931408
21627985,0.99353695
89233061,0.99787694
91746989,0.99872196
91747000,0.8922933
91747001,0.99353695
91753267,0.29872796
91753269,0.5443649
91753273,0.9739569
91753275,0.40043744
100925969,0.99366647
101057317,0.9931408
101096098,0.9610882
101297578,0.9079505
101360988,0.9911035
101543954,0.81834316
102059844,0.99065304
102496937,0.85851365
102502161,0.9990673
104764,0.027858153
5281742,0.2866062
5281746,0.2777337
5281748,0.5117854
6440870,0.56679314
6441180,0.7973049
168571,0.21507089
355833,0.1549428
5799962,0.08403061
38350,0.5445879
148320,0.039316613
148321,0.00086961844
148322,0.15064082
151347,0.01935599
151555,0.100406885
156034,0.07140909
162396,0.5532892
178760,0.13993394
188434,0.043232147
194088,0.45344877
232738,0.08403061
382065,0.2777337
419279,0.08967371
442746,0.039374262
442749,0.10590927
496831,0.21233138
526539,0.043232147
4484072,0.5117854
4484073,0.35475814
5232043,0.26183033
5281722,0.5915072
5281745,0.42275548
5281749,0.35475814
5320938,0.002077965
5321137,0.2777337
5352420,0.2777337
5916866,0.42275548
6124067,0.5117854
6428018,0.2006776
6428020,0.011043462
6428026,0.011043462
6428030,0.2777337
6429060,0.17775509
6429061,0.024360422
6429062,0.17775509
6429063,0.024360422
6440039,0.0040247594
6441496,0.32979807
6442293,0.6380434
6442685,0.22045259
6442687,0.22045259
6445133,0.60528934
6912281,0.2866062
10086314,0.0073054745
10344513,0.015543124
10433214,0.75856185
10497165,0.043232147
10502318,0.20401633
10572291,0.0062519563
10717096,0.16333704
10738499,0.012411158
10739462,0.012200163
10787656,0.11561228
11233017,0.013418382
11303112,0.00016848535
11369281,0.19760525
14287858,0.64057744
14589311,0.0073004616
14589313,0.19337004
14659818,0.08403061
16082455,0.03317171
21144858,0.23421466
21581303,0.00014126989
21626760,0.10669807
21670206,0.34566224
22524559,0.5915072
23305279,0.6380434
44148183,0.22045259
46861355,0.4072002
51413602,0.0019494354
52340564,0.26220837
52340565,0.4072002
68380175,0.030356903
74934296,0.22045259
91746536,0.20065323
91746606,0.11596511
91747012,0.10590927
91747610,0.07280418
91747612,0.07280418
91747938,0.020768624
91747943,0.27848825
91749424,0.00027680935
91749426,0.0022748928
91749427,3.6171834e-05
91749428,0.0004350966
91749429,0.00013532044
91749431,0.017016685
91749432,0.0003748874
91749433,0.019705767
91749434,0.00025764405
91749435,0.0018241478
91749436,0.0005403765
91749439,0.30462855
91749440,0.69744015
91749448,0.0004350966
91749449,0.33306405
91749454,0.0013445923
91749889,0.20820627
91749890,0.22869678
91753677,0.16466404
91991897,0.033068683
92019195,0.049414206
92233018,0.08403061
92246526,0.08967371
92263445,0.08403061
92263446,0.42275548
93504569,0.04908828
98567771,0.08403061
100916220,0.012411158
100976533,0.043232147
101297661,0.056290083
101324857,0.45292425
101360989,0.038244944
101526912,0.53904116
101689715,0.5903904
101793685,0.046373956
101992452,0.0063201813
102207684,0.019705767
102207687,0.69744015
102372765,0.025592813
102372767,0.13549563
102442056,0.00879387
102442057,0.038916834
102588231,0.20349805
102596225,0.0062617348
102596226,0.001822213
6440436,0.06329745
656392,0.042081185
10806120,0.0022938082
10523,0.14972831
26477,0.04211191
155104,0.06480934
155153,0.04211191
169554,0.1642178
4483893,0.033397492
5315247,0.01560909
10685701,0.049417745
13967757,0.00773617
46930232,0.00038527994
51693704,0.104219876
67189194,0.00037894765
91747354,0.0030438711
91747604,0.1237846
91747607,0.1237846
91749893,0.001971602
91749894,0.0030438711
91749895,0.013072252
91749896,0.0005547119
91749897,0.0023263246
91749898,0.01683788
91749899,0.21759334
101324794,0.10321431
101360427,0.015399834
118701599,0.033397492