diff options
| author | davor <vorgrimmlerdavid@gmx.de> | 2012-03-19 17:38:19 +0100 |
|---|---|---|
| committer | davor <vorgrimmlerdavid@gmx.de> | 2012-03-19 17:38:19 +0100 |
| commit | 320be0aaa99dab853f9f4915a7b75ce5af61adf1 (patch) | |
| tree | ccfef0eb5fcdd8089f771548e2c8b23a01066e10 | |
| parent | 787ef3686cf9c212d25f3e74d4dcee515bc163ce (diff) | |
Updated LOAEL ds with log mg values.
| -rw-r--r-- | cv/data/csv/LOAEL.csv | 1136 | ||||
| -rw-r--r-- | cv/data/csv/LOAEL_log_mg.csv | 568 | ||||
| -rw-r--r-- | cv/data/datasets.yaml | 2 | ||||
| -rw-r--r-- | cv/scripts/logs/LOAEL.log | 50 | ||||
| -rw-r--r-- | cv/scripts/logs/LOAEL_loo.log | 50 |
5 files changed, 619 insertions, 1187 deletions
diff --git a/cv/data/csv/LOAEL.csv b/cv/data/csv/LOAEL.csv index 31687c0..d3c92a8 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 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-'CNC(=O)CCSCCSP(=O)(OC)OC',-0.267606240177031 -'N(C(=S)SSC(N(C)C)=S)(C)C',1.07918124604762 -'C1=NNC(=N1)N',0.698970004336019 -'CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O)',1.80617997398389 -'C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3',-0.522878745280338 -'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',0.845098040014257 -'N(C(=S)NC1)C1',0.0969100130080564 -'C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F',1.39794000867204 -'CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC',1.30102999566398 -'C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3',2.06069784035361 -'CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O',3.7160033436348 -'CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl',1 -'CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F',1.69897000433602 -'C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl',1.17609125905568 -'CC1=NC=C(N1C)[N+](=O)[O-]',1.17609125905568 -'CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F',1.41497334797082 -'CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O',0 -'COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC',1.60205999132796 -'CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O',2.60205999132796 -'COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3',0.301029995663981 -'CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O',2.17609125905568 -'C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3',1.47712125471966 -'CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O',0.845098040014257 -'C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl',1.36172783601759 -'CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O',0.397940008672038 -'COP(=S)(OC)Oc1ccc(SC)c(C)c1',-0.346787486224656 -'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',0.903089986991944 -'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',0.602059991327962 -'CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1',1.22010808804006 -'C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]',2.38021124171161 -'c(cccc1)(c1)C=C',2.60205999132796 diff --git a/cv/data/datasets.yaml b/cv/data/datasets.yaml index ce936a5..e47c3f9 100644 --- a/cv/data/datasets.yaml +++ b/cv/data/datasets.yaml @@ -25,7 +25,7 @@ "LOAEL": { "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/84465", "topological": "http://toxcreate3.in-silico.ch:8080/dataset/84466", - "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/9", + "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/84400", "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/84467", "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49285", "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/84468", diff --git a/cv/scripts/logs/LOAEL.log b/cv/scripts/logs/LOAEL.log index 4fe832d..2d47481 100644 --- a/cv/scripts/logs/LOAEL.log +++ b/cv/scripts/logs/LOAEL.log @@ -1,4 +1,4 @@ -20120318_12_: LOAEL constitutional local_svm_regression 1 +20120319_07_: LOAEL constitutional local_svm_regression 1 ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL constitutional local_svm_regression 1 datasets.yaml exists --- prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84468 @@ -7,12 +7,12 @@ datasets.yaml exists :algorithm_params: prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84468 :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/226 -http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/327 +:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400 +:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day +http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/259 +http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/343 -20120318_12_: LOAEL electronic,cpsa local_svm_regression 1 +20120319_07_: LOAEL electronic,cpsa local_svm_regression 1 ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL electronic,cpsa local_svm_regression 1 datasets.yaml exists --- prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84465 @@ -21,12 +21,12 @@ datasets.yaml exists :algorithm_params: prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84465 :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/228 -http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/330 +:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400 +:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day +http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/262 +http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/345 -20120318_12_: LOAEL topological local_svm_regression 1 +20120319_07_: LOAEL topological local_svm_regression 1 ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL topological local_svm_regression 1 datasets.yaml exists --- prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84466 @@ -35,12 +35,12 @@ datasets.yaml exists :algorithm_params: prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84466 :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/231 -http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/333 +:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400 +:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day +http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/263 +http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/347 -20120318_12_: LOAEL joelib local_svm_regression 1 +20120319_07_: LOAEL joelib local_svm_regression 1 ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL joelib local_svm_regression 1 datasets.yaml exists --- prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84467 @@ -49,12 +49,12 @@ datasets.yaml exists :algorithm_params: prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84467 :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/234 -http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/335 +:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400 +:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day +http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/266 +http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/348 -20120318_12_: LOAEL all_pc local_svm_regression 1 +20120318_23_: LOAEL all_pc local_svm_regression 1 ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL all_pc local_svm_regression 1 datasets.yaml exists --- prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84469 @@ -63,8 +63,8 @@ datasets.yaml exists :algorithm_params: prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84469 :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/236 -http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/337 +:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400 +:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day +http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/256 +http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/339 diff --git a/cv/scripts/logs/LOAEL_loo.log b/cv/scripts/logs/LOAEL_loo.log index 5315d01..b737803 100644 --- a/cv/scripts/logs/LOAEL_loo.log +++ b/cv/scripts/logs/LOAEL_loo.log @@ -1,4 +1,4 @@ -20120318_12_: LOAEL constitutional local_svm_regression 1 +20120319_09_: LOAEL constitutional local_svm_regression 1 ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL constitutional local_svm_regression 1 datasets.yaml exists --- prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84468 @@ -6,12 +6,12 @@ datasets.yaml exists :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/84468 :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/225 -http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/328 +:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400 +:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day +http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/264 +http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/346 -20120318_12_: LOAEL electronic,cpsa local_svm_regression 1 +20120319_09_: LOAEL electronic,cpsa local_svm_regression 1 ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL electronic,cpsa local_svm_regression 1 datasets.yaml exists --- prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84465 @@ -19,12 +19,12 @@ datasets.yaml exists :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/84465 :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/229 -http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/332 +:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400 +:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day +http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/265 +http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/349 -20120318_12_: LOAEL topological local_svm_regression 1 +20120318_23_: LOAEL topological local_svm_regression 1 ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL topological local_svm_regression 1 datasets.yaml exists --- prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84466 @@ -32,12 +32,12 @@ datasets.yaml exists :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/84466 :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/233 -http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/336 +:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400 +:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day +http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/255 +http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/340 -20120319_12_: LOAEL joelib local_svm_regression 1 +20120318_23_: LOAEL joelib local_svm_regression 1 ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL joelib local_svm_regression 1 datasets.yaml exists --- prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84467 @@ -45,12 +45,12 @@ datasets.yaml exists :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/84467 :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/267 -http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/350 +:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400 +:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day +http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/257 +http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/341 -20120318_12_: LOAEL all_pc local_svm_regression 1 +20120318_23_: LOAEL all_pc local_svm_regression 1 ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL all_pc local_svm_regression 1 datasets.yaml exists --- prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/84469 @@ -58,8 +58,8 @@ datasets.yaml exists :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/84469 :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/238 -http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/338 +:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400 +:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day +http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/258 +http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/342 |