LOAEL(mmol, corrected) ds and results of 29 jl4

Feature ds created with rfe(subsets between 0.3-0.7) from all numeric LOAEL ds(corrected SMILES).
author: davor <vorgrimmlerdavid@gmx.de> 2012-03-22 17:26:16 +0100
committer: davor <vorgrimmlerdavid@gmx.de> 2012-03-22 17:26:16 +0100
commit: 18701b87f9a4c02354b514adb3261823810728d9 (patch)
tree: 016393fdde4a61eb2d0a7aaafcc491698e3d0cfa
parent: 8dcbe7260249334fcab506f0ab0a87297eb7bac4 (diff)
9 files changed, 2939 insertions, 2903 deletions
diff --git a/cv/data/csv/LOAEL.csv b/cv/data/csv/LOAEL.csv
index 31687c0..1eb1018 100644
--- a/cv/data/csv/LOAEL.csv
+++ b/cv/data/csv/LOAEL.csv
@@ -1,568 +1,568 @@
-SMILES,LOAEL_mol/kg_bw/day
-'COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(OH)(=O)=O)S(OH)(=O)=O',-Inf
-'O1C(=O)C(O)=C(O)C1C(O)CO',1.76137662853832
-'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.95101092705237
-'c(cccc1)(c1)C(C)C',2.41523206875268
-'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.66642980233607
-'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',1.69992305435084
-'O=C(OC(OC(OC1C)C)C1)C',3.14412407646651
-'Oc(c(ccc1)C)c1C',4.30879341594785
-'Oc(ccc(c1C)C)c1',3.94081663065326
-'O=C(OCC)C=C',2.60605102798022
-'c(cccc1)(c1)CC',2.41532120099855
-'OCCO',2.39492662325430
-'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',2.04964162538818
-'O=C',2.56368333860036
-'O=C(O)C=CC(=O)O',2.03090237239810
-'OCC(O)CO',1.12645271808123
-'O=C(OC)c(ccc(O)c1)c1',2.00617304782278
-'O=C(OCCC)c(ccc(O)c1)c1',2.07966468441907
-'CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C',2.87687871256153
-'OC(C(CCC1C)C(C)C)C1',2.42080757876423
-'O=C(O)C(=C)C',2.54049719303574
-'O=C(OC)c(c(O)ccc1)c1',2.62596180611118
-'Oc(cccc1)c1',2.43708305310291
-'O=C(OCCC)c(cc(O)c(O)c1O)c1',2.3902301635117
-'OCC(O)C1C(O)=C(O)C(=O)O1',2.05436782171583
-'c(cccc1)(c1)C=C',3.69543631002744
-'O=Cc(occ1)c1',3.20450009536782
-'NCCNc1cccc2ccccc12',3.37247609215110
-'CN(C)(C)CCCl',2.64921593816204
-'O=C(Nc(ccc(c1)C(=O)CCl)c1)C',2.12695072080225
-'c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl',4.04444942813338
-'CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O)',4.491054148917
-'O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3',2.36568501290040
-'O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO',3.02438986505162
-'Cc1cccc(CC)c1N(C(=O)CCl)COCC',3.73201897895503
-'Clc(cc(c1)C(F)(F)F)c(c1)Oc(ccc2N(=O)(=O))cc2C(=O)OH',-Inf
-'CCc1cccc(CC)c1N(COC)C(=O)CCl',4.25489772423536
-'O=C(Nc(ccc(OCC)c1N)c1)C',2.21459876477238
-'Oc(ccc(N)c1)c1',2.20160364320713
-'CC(N)CC(=CC=C1)C=C1',4.43202666692597
-'O(c(ccc(c1)C=CC)c1)C',2.63429468422019
-'COc1ccc(N)cc1',2.41466474972438
-'O=C(O)c(c(N)ccc1)c1',1.69766082403086
-'Clc2cccc(c2)c1ccccc1',4.67360340221543
-'O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O',3.30147753146833
-'n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3',5.00327683569969
-'COC(=O)NS(=O)(=O)c1ccc(N)cc1',3.10691015775373
-'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',5.94520088604013
-'CNC(=O)Oc1ccccc1OC(C)C',3.62167823549204
-'CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2',4.07003600375764
-'O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O',2.99569446127058
-'c(c(cccc1)c1)(cccc2)c2',2.79016633269067
-'BrC(Cl)Cl',3.10044647372987
-'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',4.46372003271591
-'O=C(Oc(c(c(ccc1)cc2)c1)c2)NC',4.11054922260167
-'CC1=C(SCCO1)C(=O)Nc2ccccc2',3.89450458533419
-'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',6.18118555259066
-'O=C(O)CCl',3.49829685836143
-'ClC(=CC=C1N)C=C1',4.32760254782945
-'CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2',4.57623015760927
-'n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl',4.15566728690676
-'OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO',2.91745349144784
-'S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1',5.65653611167129
-'CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C',4.86289269710557
-'CC(C(CO)O1)(C(O)C(O)C1(C)OC(C)(C(O)C(O)C3(C)OC(C)(C(O)C(O)C5(C)OC(C)(C(O)C8O)C(O7)CO)C(O5)CO)C(O3)CO)OC(C)(C(O)C(O)C2(C)OC(C)(C(...' <Preview truncated at 128 characters>,-Inf
-'n1c(N)nc(N)nc1NC2CC2',4.04449742637606
-'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',2.82212129862366
-'O=C(O)C(Cl)(Cl)C',3.70545399970477
-'Nc1cc(N)c(O)cc1',3.69597355155454
-'FC(F)(Cl)Cl',2.90638355650622
-'ClCCl',3.23010431252803
-'O=P(OC)(OC)OC=C(Cl)Cl',4.98261676287965
-'OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl',4.26774140719551
-'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',6.88185159467056
-'CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3',3.2998650117386
-'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',4.58922787551359
-'CC1=C(C)S(=O)(=O)CCS1(=O)=O',4.32277979319225
-'O=C(NC)CSP(OC)(OC)=S',5.96238343177818
-'COc1ccc(N)c(OC)c1',2.74428856020296
-'COP(=O)OC',3.04158586769746
-'CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1',3.72891101170516
-'CN(C)C(=O)C(c1ccccc1)c2ccccc2',3.90184372972497
-'N(c(cccc1)c1)c(cccc2)c2',3.73709625897028
-'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',5.50194904825203
-'CCOP(=S)(OCC)SCCSCC',6.43839047104826
-'NC(=S)NNC(N)=S',2.20039466208170
-'O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1',4.58938077582749
-'O=P(O)(O)CCCl',2.98375855767924
-'O=C(OCC)C(O1)C1(c(cccc2)c2)C',3.07133013436744
-'COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3',4.30008455052816
-'CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1',4.11967251914367
-'c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',5.30355258529792
-'S=P(OCC)(Sc1ccccc1)CC',5.192858916992
-'n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC',4.19021010110931
-'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.76466896003284
-'O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O',5.17048924956396
-'O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2',3.70296927879496
-'n(c(c(ccc1)cc2)c1O)c2',3.00650487851870
-'c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2',3.87095923630552
-'COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2',3.81664542550781
-'n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC',3.12325069281768
-'CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC',3.82001485148442
-'CN(C)(CCC1)CC1',2.88160770091708
-'O=P(SCCCC)(SCCCC)SCCCC',5.40072574498715
-'COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C',3.65023995836629
-'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.17945311726922
-'CNC(=O)ON=C(C)SC',4.21007789203115
-'COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O)',6.02235818715591
-'O=C1N(N)C(SC)=NN=C1C(C)(C)C',4.15490651136806
-'COP(=O)(OC)OC(Br)C(Cl)(Cl)Br',5.27964840060116
-'OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O',3.99258108069112
-'O=N(=O)c(ccc(c1N)C)c1',4.27918373941654
-'O=N(=O)c(c(N)ccc1N)c1',3.24556564669417
-'O=C(O)C(=C(N)C=C1N(=O)=O)C=C1',2.18667157840130
-'O=N(=O)c(c(c(ccc1)cc2)c1)c2',3.0209838975238
-'c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2',3.26105456902449
-'CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C',4.83912722706429
-'CNC(=O)ON=C(SC)C(=O)N(C)C',4.64199221806157
-'CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O',4.92021372679140
-'Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl',4.42543075349016
-'NC(=N)NC(=N)NCCc1ccccc1',3.44898061811695
-'COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O)',4.20046887469431
-'CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC',4.38676470716829
-'ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl',5.73572355899233
-'O=C(OC(=O)c1cccc2)c12',2.09688233455707
-'Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl',3.60469254298773
-'CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1',5.08683453410041
-'Nc3ccc2cc1ccc(N)cc1nc2c3',3.64856042750458
-'CCC(=O)Nc1ccc(Cl)c(Cl)c1',4.03758556402413
-'Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2',4.13636586052483
-'O=C(N)c(nccn1)c1',2.19322585277166
-'Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1',2.17199481319419
-'CCC(O)(C)C#C',3.32910149752408
-'CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC',4.56776852431159
-'O=C(NS(=O)(=O)c1cccc2)c12',1.70634501494627
-'c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C',3.34350563448343
-'n(c(nc(n1)NCC)NCC)c1Cl',4.60564260851438
-'HOS(=O)(=O)NC1CCCCC1',-Inf
-'O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC',1.70187402783236
-'O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC',1.77657920852493
-'O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2',3.92604632938062
-'CCNc1nc(NC(C)(C)C)nc(SC)n1',4.2065674883771
-'Oc(c(cc(c1)C(C)(C)C)Cl)c1',2.93192524190336
-'C(C(Cl)Cl)(Cl)Cl',3.19149572716769
-'COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl',3.5634357799466
-'CCN(CC)C(=O)SCc1ccc(Cl)cc1',4.71227844003234
-'COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC',4.0293761165818
-'N(C(=S)SSC(N(C)C)=S)(C)C',4.20490259955842
-'c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C',2.37359490910830
-'Cc1cc(N)ccc1NOS(O)(=O)=O',3.07409722667645
-'C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',5.34570506657104
-'O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1',4.40736115725459
-'FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O',3.92334642542511
-'Cc1cc(C)c(N)cc1C',3.33165612180841
-'CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C',3.27607248348466
-'c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O)',3.59380666266014
-'O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12',6.20735970305
-'COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O',3.26276588262396
-'CC(C(=O)O)OC1=CC(=CC=C1)Cl',3.30237197471763
-'P12P3P1P23',1.92514612424786
-'C(CO)O',2.19080664059838
-'CCCCOCC(C)OCC(C)O',3.17218289921228
-'C(CO)O',1.49183663626236
-'C(CO)O',1.82907880458079
-'[O-][As](=O)([O-])[O-]',4.34688225631145
-'[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F',5.1159116373222
-'N(C(=S)SSC(N(C)C)=S)(C)C',4.32029601826049
-'COP(=O)(N)SC',5.19537431180606
-'N(C(=S)SSC(N(C)C)=S)(C)C',4.64300653228067
-'COP(=O)(NC(=O)(C))SC',3.71877648742193
-'C1=CC=C(C=C1)NC(=O)NC2=CN=NS2',3.86579667362138
-'CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C',5.83934493677328
-'CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC',4.54957865212472
-'CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C',5.3072756271046
-'NC(CCCC1)C1',3.22924248946341
-'CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1',4.00572916683684
-'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',5.91357931241363
-'CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC',3.29065345190954
-'OC(=O)CNCP(O)(O)=O',2.22807446683025
-'C1CNC(=S)N1',5.64754514108144
-'O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1',4.6004830749906
-'C1=CC=C2C(=C1)NC(=S)S2',2.34830823871711
-'CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl',4.54479494223028
-'c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl',5.99211484281248
-'COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl',3.44172416093488
-'C1=CC(=CC=C1Cl)Cl',2.690201870583
-'CC(C)OC(=O)NC1=CC(=CC=C1)Cl',2.63075480518045
-'COP(=O)(OC)OC=C(Cl)Cl',5.01190613898164
-'CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O',5.84103248074378
-'CNC(=O)N(C)c1nnc(s1)C(C)(C)C',3.75647357868479
-'CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2',3.13153975286541
-'CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl',4.41694364962485
-'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.54086743953507
-'C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl',4.82267631193248
-'O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2',4.24731476483975
-'O=C(N(C)C)Nc(ccc(c1)Cl)c1',3.2011773320931
-'O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12',3.47797354595327
-'CCc1cccc(C)c1N(C(C)COC)C(=O)CCl',3.27691146056582
-'C1=CC(=C(C=C1Cl)Cl)OCC(=O)O',4.64549583771218
-'CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N',5.2845529417803
-'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.80088113268728
-'COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl',3.80827186579208
-'C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl',7.56218566972996
-'CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.19455618753918
-'CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21',3.43353645191675
-'ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',6.17413857281627
-'CC(=CC(=O)NC)OP(=O)(OC)OC',5.6954106911713
-'CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O)',4.19219820184676
-'CC(C)Nc1nc(Cl)nc(NC(C)C)n1',3.66220959497816
-'CC(C(=O)O)(Cl)Cl',3.45627084235452
-'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.76271618915143
-'O=C(NC)CSP(OC)(OC)=S',4.6613534361142
-'C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl',7.70850413051807
-'COC(=O)C1=CC=CC=C1C(=O)OC',1.98718344722018
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diff --git a/cv/data/csv/LOAEL_all_pc.csv b/cv/data/csv/LOAEL_all_pc.csv
index e3ade4f..c98f6b2 100644
--- a/cv/data/csv/LOAEL_all_pc.csv
+++ b/cv/data/csv/LOAEL_all_pc.csv
@@ -1,440 +1,445 @@
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+\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_constitutional.csv b/cv/data/csv/LOAEL_constitutional.csv
index 8251b82..5aa77fd 100644
--- a/cv/data/csv/LOAEL_constitutional.csv
+++ b/cv/data/csv/LOAEL_constitutional.csv
@@ -1,440 +1,445 @@
-SMILES,AMR,XLogP,MLogP,ALogp2,nAtomP,nAtomLC,nB,nAtom,ALogP,nRotB
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+\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_electronic_cpsa.csv b/cv/data/csv/LOAEL_electronic_cpsa.csv
index aa30964..7942ee6 100644
--- a/cv/data/csv/LOAEL_electronic_cpsa.csv
+++ b/cv/data/csv/LOAEL_electronic_cpsa.csv
@@ -1,440 +1,445 @@
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+\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_joelib.csv b/cv/data/csv/LOAEL_joelib.csv
index 2d30e1e..ec0d539 100644
--- a/cv/data/csv/LOAEL_joelib.csv
+++ b/cv/data/csv/LOAEL_joelib.csv
@@ -1,440 +1,445 @@
-SMILES,HBA2,MolecularWeight,AliphaticOHGroups,RotatableBonds,HydrophobicGroups,NumberOfHal,KierShape1,AromaticBonds,FractionRotatableBonds,MolarRefractivity,KierShape2,PolarSurfaceArea,ZagrebIndex1,KierShape3,HBD1,HeavyBonds,HBD2,NumberOfBonds,HBA1,LogP
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+\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index f19eb21..d122885 100644
--- a/cv/data/csv/LOAEL_topological.csv
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -1,440 +1,445 @@
-SMILES,VP-4,khs.ssS,MDEO-11,VP-5,MDEO-12,MDEN-22,VP-6,SP-3,TopoPSA,PetitjeanNumber,ECCEN,VP-7,khs.dO,VCH-5,MDEC-22,SP-5,VC-3,VCH-6,VPC-4,MDEC-23,SP-6,khs.sssN,VPC-5,ATSm1,SP-7,VC-4,VCH-7,ATSm2,khs.dS,VC-5,VPC-6,ATSm3,fragC,C1SP2,SC-3,khs.dssC,khs.sOH,khs.ssCH2,C1SP3,ATSm4,SC-5,SCH-5,ATSm5,ATSc1,MDEO-22,SCH-6,SPC-4,ATSc2,SCH-7,SPC-5,WPATH,ATSc3,SPC-6,Kier1,ATSc4,geomShape,khs.sCl,MDEC-12,MDEC-33,ATSp1,Kier2,VP-0,MDEC-13,ATSp2,Kier3,ATSc5,VP-1,ATSp3,khs.ssO,khs.dsssP,ATSp4,C2SP2,VP-2,SP-0,ATSp5,C2SP3,VP-3,topoShape,khs.dsN
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+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,7.25409173965454,0.0,0.400000005960464,1.5,0.0,0.0500000007450581,0.654698491096497,1.6722936630249,0.263083457946777,0.0,0.117851130664349,0.0,1.00931572914124,6.0,-0.214691951870918,21.8067417144775,0.0,1.5,0.0,0.667389750480652,0.517159879207611,0.38452285528183,20.3978710174561,0.0,231.119995117188,0.266233772039413,28.7212791442871,-0.391737699508667,,0.0,0.0424264073371887,27.6435871124268,0.226417884230614,0.0,26.2201118469238,5.36507940292358,0.0,0.0,3.5,3.1143274307251
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,8.60305976867676,0.0,0.34552201628685,0.666666686534882,0.240562617778778,0.0502961166203022,0.851616382598877,3.66204619407654,0.195644080638885,0.0,0.537174642086029,1.14471423625946,2.94604754447937,0.0,-0.12717941403389,21.2077178955078,0.212861090898514,4.68483638763428,3.30192732810974,1.62337851524353,0.700689017772675,-0.0122238481417298,20.3366813659668,8.68047523498535,659.039978027344,1.03595471382141,27.4727191925049,0.0627132728695869,,0.0,0.215128555893898,20.3868732452393,-0.0218615140765905,0.0,19.2240390777588,3.86776852607727,0.0,0.0,1.75999999046326,0.0
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,9.33009624481201,0.70710676908493,0.447005808353424,0.981125235557556,0.0,0.0706435441970825,0.739745199680328,1.8198299407959,0.500825941562653,0.0,0.0,0.333333343267441,0.94701474905014,1.0,-0.35731640458107,23.5311241149902,0.0,0.0,1.31037068367004,0.480935782194138,0.685501217842102,0.0755857601761818,18.8864231109619,0.0,494.070007324219,0.123080663383007,23.3808555603027,0.117517948150635,99.7900009155273,3.5361020565033,0.0,27.8798160552979,-0.0335905402898788,0.0,22.164493560791,7.3125,1.0,0.0,5.48096895217896,0.16666667163372
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,13.4924612045288,0.852802872657776,0.479077249765396,1.48803389072418,0.0,0.0166666675359011,0.662158608436584,2.47907018661499,0.74254035949707,0.0,0.117851130664349,1.67667174339294,1.56766033172607,0.0,-0.68756365776062,38.7933349609375,0.0,3.96540641784668,4.32350397109985,0.95037716627121,0.944871068000793,0.554872155189514,28.6616039276123,6.8165454864502,834.099975585938,0.393195003271103,41.601375579834,-0.386142015457153,185.960006713867,2.11601543426514,0.0248451996594667,38.6935348510742,0.212169349193573,0.0,48.4480857849121,10.7142858505249,2.0,0.090909093618393,7.90842866897583,0.090909093618393
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.11535501480103,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.156959161162376,0.0,0.0,0.0,0.0,1.0,-0.0784795805811882,2.77446913719177,0.0,0.0,0.0,0.0,0.668335676193237,0.0,1.33209192752838,0.0,7.01000022888184,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,13.4536924362183,0.0,4.52800750732422,2.48743677139282,0.0,0.0,4.59107398986816,8.61229228973389,0.323013633489609,0.0,0.0,0.0,8.20345878601074,0.0,-0.255111306905746,40.5826110839844,0.0,0.75,0.0,5.30291700363159,0.921144008636475,0.203384175896645,36.3139381408691,0.0,1015.05999755859,5.70128536224365,52.6656303405762,-0.193389430642128,110.959999084473,0.0,0.0,36.389705657959,0.121190220117569,1.0,41.1720733642578,6.55401659011841,0.0,0.5,7.875,0.0
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,15.1030654907227,1.43587291240692,0.420629739761353,1.56771421432495,0.0,0.0478688888251781,0.750617384910583,3.82730865478516,0.386456578969955,0.0,0.142717450857162,0.0,2.55548405647278,5.0,-0.135092437267303,31.3667907714844,0.0,13.2283449172974,4.64039134979248,1.68630254268646,0.354521036148071,-0.0165358185768127,29.5425109863281,12.7224225997925,1850.07995605469,1.02587997913361,38.6448822021484,-0.00755815440788865,94.5800018310547,1.35085594654083,0.0418704636394978,42.0888671875,0.0452958308160305,0.0,47.7721710205078,13.2231407165527,0.0,0.0,8.71005916595459,2.07621812820435
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,19.0305862426758,0.0,2.07464027404785,4.28878307342529,0.0,0.663078248500824,4.47846221923828,7.38569402694702,0.962012469768524,1.0,0.679380238056183,0.0,6.01271295547485,3.0,-0.161313682794571,49.4029502868652,0.0,1.0,33.2407188415527,4.43105220794678,0.935397028923035,-0.00809720903635025,42.6053047180176,6.67383241653442,2359.1201171875,2.89141702651978,73.2652435302734,-0.364670753479004,201.850006103516,9.74951362609863,0.275249153375626,102.415489196777,-0.260594606399536,0.0,127.433067321777,8.79084300994873,6.0,0.0,3.51734066009521,6.59288120269775
+\ No newline at end of file
diff --git a/cv/data/datasets.yaml b/cv/data/datasets.yaml
index 7bcfd8b..0bba612 100644
--- a/cv/data/datasets.yaml
+++ b/cv/data/datasets.yaml
@@ -1,45 +1,57 @@
 {
-    "FHM": {
-      "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/94027",
-      "topological": "http://toxcreate3.in-silico.ch:8080/dataset/94028",
-      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/6",
-      "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/94029",
-      "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/46238",
-      "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/94030",
-      "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/94031"
-    },
-    "MDD": {
-      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/14"
-    },
-    "RAT": {
-      "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/94032",
-      "topological": "http://toxcreate3.in-silico.ch:8080/dataset/94033",
-      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/7",
-      "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/94034",
-      "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/52151",
-      "training": "http://toxcreate3.in-silico.ch:8080/dataset/12",
-      "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/94035",
-      "test": "http://toxcreate3.in-silico.ch:8080/dataset/13",
-      "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/94036"
-    },
-    "LOAEL": {
-      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/9",
-      "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/130523",
-      "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/130605",
-      "topological": "http://toxcreate3.in-silico.ch:8080/dataset/130603",
-      "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/111",
-      "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/130604",
-      "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/130606"
-    },
-    "MOU": {
-      "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/94042",
-      "topological": "http://toxcreate3.in-silico.ch:8080/dataset/94043",
-      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/8",
-      "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/94044",
-      "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49337",
-      "training": "http://toxcreate3.in-silico.ch:8080/dataset/10",
-      "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/94045",
-      "test": "http://toxcreate3.in-silico.ch:8080/dataset/11",
-      "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/94046"
-    }
+
+  "MDD": {
+    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/14"  #,
+#    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/",
+#    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/",
+#    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/",
+#    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/",
+#    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/",
+#    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/"
+  },
+  
+  "FHM": {
+    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/6",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/46234",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/46235",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/46237",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/46238",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/46239",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/46236"
+  },
+  
+  "RAT": {
+    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/7",
+    "training": "http://toxcreate3.in-silico.ch:8080/dataset/12",
+    "test": "http://toxcreate3.in-silico.ch:8080/dataset/13",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/46273",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/46361",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/49540",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/52151",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/46365",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/46240"
+  },
+
+  "MOU": {
+    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/8",
+    "training": "http://toxcreate3.in-silico.ch:8080/dataset/10",
+    "test": "http://toxcreate3.in-silico.ch:8080/dataset/11",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/46264",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/46289",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/46366",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49337",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/46363",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/46242"
+  },
+
+  "LOAEL": {
+    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/120088",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/140901",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/141117",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/141115",
+#    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/141116",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/141121"
+  }
+
 }
diff --git a/cv/scripts/logs/LOAEL.log b/cv/scripts/logs/LOAEL.log
index fdcb209..e4871b7 100644
--- a/cv/scripts/logs/LOAEL.log
+++ b/cv/scripts/logs/LOAEL.log
@@ -1,70 +1,70 @@
-20120320_22_: LOAEL constitutional local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL constitutional local_svm_regression 1 ../data/datasets.yaml
-datasets.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130605
+20120322_00_: LOAEL constitutional local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL constitutional local_svm_regression 1 ../data/datasets_new_LOAEL_mol_allnum_rfe.yaml
+datasets_new_LOAEL_mol_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141117
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130605
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141117
 :stratified: false
 :random_seed: "1"
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/9
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/9/feature/LOAEL_mol/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/285
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/362
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120088
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120088/feature/LOAEL_log_mmol_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/300
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/375
 
-20120320_22_: LOAEL electronic,cpsa local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL electronic,cpsa local_svm_regression 1 ../data/datasets.yaml
-datasets.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130523
+20120322_00_: LOAEL electronic,cpsa local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL electronic,cpsa local_svm_regression 1 ../data/datasets_new_LOAEL_mol_allnum_rfe.yaml
+datasets_new_LOAEL_mol_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/140901
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130523
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/140901
 :stratified: false
 :random_seed: "1"
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/9
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/9/feature/LOAEL_mol/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/286
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/364
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120088
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120088/feature/LOAEL_log_mmol_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/301
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/377
 
-20120320_22_: LOAEL topological local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL topological local_svm_regression 1 ../data/datasets.yaml
-datasets.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130603
+20120322_00_: LOAEL topological local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL topological local_svm_regression 1 ../data/datasets_new_LOAEL_mol_allnum_rfe.yaml
+datasets_new_LOAEL_mol_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141115
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130603
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141115
 :stratified: false
 :random_seed: "1"
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/9
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/9/feature/LOAEL_mol/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/288
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/366
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120088
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120088/feature/LOAEL_log_mmol_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/303
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/379
 
-20120320_22_: LOAEL joelib local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL joelib local_svm_regression 1 ../data/datasets.yaml
-datasets.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130604
+20120322_00_: LOAEL joelib local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL joelib local_svm_regression 1 ../data/datasets_new_LOAEL_mol_allnum_rfe.yaml
+datasets_new_LOAEL_mol_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141116
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130604
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141116
 :stratified: false
 :random_seed: "1"
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/9
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/9/feature/LOAEL_mol/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/290
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/367
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120088
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120088/feature/LOAEL_log_mmol_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/305
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/380
 
-20120320_22_: LOAEL all_pc local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL all_pc local_svm_regression 1 ../data/datasets.yaml
-datasets.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130606
+20120322_00_: LOAEL all_pc local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL all_pc local_svm_regression 1 ../data/datasets_new_LOAEL_mol_allnum_rfe.yaml
+datasets_new_LOAEL_mol_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141121
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130606
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141121
 :stratified: false
 :random_seed: "1"
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/9
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/9/feature/LOAEL_mol/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/291
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/369
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120088
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120088/feature/LOAEL_log_mmol_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/307
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/382
 
diff --git a/cv/scripts/logs/LOAEL_loo.log b/cv/scripts/logs/LOAEL_loo.log
index 2a1c45a..2ff583c 100644
--- a/cv/scripts/logs/LOAEL_loo.log
+++ b/cv/scripts/logs/LOAEL_loo.log
@@ -1,65 +1,64 @@
-20120320_22_: LOAEL constitutional local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL constitutional local_svm_regression 1 ../data/datasets.yaml
-datasets.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130605
+20120322_00_: LOAEL constitutional local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL constitutional local_svm_regression 1 ../data/datasets_new_LOAEL_mol_allnum_rfe.yaml
+datasets_new_LOAEL_mol_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141117
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130605
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141117
 :loo: true
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/9
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/9/feature/LOAEL_mol/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/284
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/363
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120088
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120088/feature/LOAEL_log_mmol_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/299
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/376
 
-20120320_22_: LOAEL electronic,cpsa local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL electronic,cpsa local_svm_regression 1 ../data/datasets.yaml
-datasets.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130523
+20120322_00_: LOAEL electronic,cpsa local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL electronic,cpsa local_svm_regression 1 ../data/datasets_new_LOAEL_mol_allnum_rfe.yaml
+datasets_new_LOAEL_mol_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/140901
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130523
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/140901
 :loo: true
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/9
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/9/feature/LOAEL_mol/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/287
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/365
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120088
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120088/feature/LOAEL_log_mmol_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/302
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/378
 
-20120320_22_: LOAEL topological local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL topological local_svm_regression 1 ../data/datasets.yaml
-datasets.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130603
---- 
+ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL topological local_sv
+m_regression 1 ../data/datasets_new_LOAEL_mol_allnum_rfe.yaml
+datasets_new_LOAEL_mol_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate
+3.in-silico.ch:8080/dataset/141115
+---
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130603
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141115
 :loo: true
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/9
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/9/feature/LOAEL_mol/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/289
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/368
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120088
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120088/feature/LOAEL_log_mmol_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/309
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/389
 
-20120320_22_: LOAEL joelib local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL joelib local_svm_regression 1 ../data/datasets.yaml
-datasets.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130604
+20120322_00_: LOAEL joelib local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL joelib local_svm_regression 1 ../data/datasets_new_LOAEL_mol_allnum_rfe.yaml
+datasets_new_LOAEL_mol_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141116
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130604
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141116
 :loo: true
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/9
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/9/feature/LOAEL_mol/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/292
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/370
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120088
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120088/feature/LOAEL_log_mmol_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/306
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/381
 
-20120320_22_: LOAEL all_pc local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL all_pc local_svm_regression 1 ../data/datasets.yaml
-datasets.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130606
+20120322_00_: LOAEL all_pc local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL all_pc local_svm_regression 1 ../data/datasets_new_LOAEL_mol_allnum_rfe.yaml
+--- prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141121
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/130606
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141121
 :loo: true
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/9
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/9/feature/LOAEL_mol/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/293
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/371
-
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120088
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120088/feature/LOAEL_log_mmol_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/308
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/390
author	davor <vorgrimmlerdavid@gmx.de>	2012-03-22 17:26:16 +0100
committer	davor <vorgrimmlerdavid@gmx.de>	2012-03-22 17:26:16 +0100
commit	18701b87f9a4c02354b514adb3261823810728d9 (patch)
tree	016393fdde4a61eb2d0a7aaafcc491698e3d0cfa
parent	8dcbe7260249334fcab506f0ab0a87297eb7bac4 (diff)