1 files changed, 603 insertions, 0 deletions
diff --git a/pyrrolizidine-alkaloids/tensorflow/pred.nn.v5-ext-Padel-2D.csv b/pyrrolizidine-alkaloids/tensorflow/pred.nn.v5-ext-Padel-2D.csv
new file mode 100644
index 0000000..5d42a0f
--- /dev/null
+++ b/pyrrolizidine-alkaloids/tensorflow/pred.nn.v5-ext-Padel-2D.csv
@@ -0,0 +1,603 @@
+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