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authorChristoph Helma <helma@in-silico.ch>2018-03-15 16:20:17 +0100
committerChristoph Helma <helma@in-silico.ch>2018-03-15 16:20:17 +0100
commit41190556d2c02d8ebf3ac01edda3f7f8e41bad9d (patch)
tree47f1e5776fd7725c6985f5f0264606e3cc2765e8
parent1aa8093ea8f182ec7cc9aae626f494a1e14c8c84 (diff)
first revision
-rw-r--r--Makefile38
-rw-r--r--data/50cv.csv10
-rw-r--r--data/50cv.ids50
-rw-r--r--data/test_log10_database_fix.csv376
-rw-r--r--data/training_log10-cv-0.csv477
-rw-r--r--data/training_log10-cv-0.id1
-rw-r--r--data/training_log10-cv-1.csv478
-rw-r--r--data/training_log10-cv-1.id1
-rw-r--r--data/training_log10-cv-2.csv478
-rw-r--r--data/training_log10-cv-2.id1
-rw-r--r--data/training_log10-cv.csv478
-rw-r--r--figures/crossvalidation.pdfbin0 -> 12901 bytes
-rw-r--r--figures/crossvalidation0.pdfbin12852 -> 0 bytes
-rw-r--r--figures/crossvalidation1.pdfbin12878 -> 0 bytes
-rw-r--r--figures/crossvalidation2.pdfbin12844 -> 0 bytes
-rw-r--r--figures/test-prediction.pdfbin9892 -> 9892 bytes
-rw-r--r--loael.Rmd104
-rw-r--r--loael.md70
-rw-r--r--loael.pdfbin684984 -> 661974 bytes
-rw-r--r--loael.tex79
-rwxr-xr-xscripts/50-crossvalidations.rb14
-rwxr-xr-xscripts/50cv-table.rb51
-rwxr-xr-xscripts/crossvalidation-plots.R5
-rwxr-xr-xscripts/crossvalidation-table.rb7
-rwxr-xr-xscripts/crossvalidation.rb2
-rwxr-xr-xscripts/test-prediction-plot.R2
26 files changed, 1088 insertions, 1634 deletions
diff --git a/Makefile b/Makefile
index 9a154ae..f0b74b4 100644
--- a/Makefile
+++ b/Makefile
@@ -1,9 +1,8 @@
# Variables
datasets = data/median-correlation.csv data/test_log10.csv data/training_log10.csv data/mazzatorta_log10.csv data/swiss_log10.csv data/swiss_mg_dup.csv data/mazzatorta_mg_dup.csv data/all_mg_dup.csv
-crossvalidations = data/training_log10-cv-0.csv data/training_log10-cv-1.csv data/training_log10-cv-2.csv
-validations = data/training-test-predictions.csv $(crossvalidations) data/misclassifications.csv
-figures = figures/functional-groups.pdf figures/test-prediction.pdf figures/prediction-test-correlation.pdf figures/dataset-variability.pdf figures/median-correlation.pdf figures/crossvalidation0.pdf figures/crossvalidation1.pdf figures/crossvalidation2.pdf
+validations = data/training-test-predictions.csv data/50cv.csv data/misclassifications.csv
+figures = figures/functional-groups.pdf figures/test-prediction.pdf figures/prediction-test-correlation.pdf figures/dataset-variability.pdf figures/median-correlation.pdf figures/crossvalidation.pdf
# Paper
loael.pdf: loael.tex
@@ -29,15 +28,6 @@ figures/functional-groups.pdf: data/functional-groups-reduced4R.csv
figures/dataset-variability.pdf: data/test_log10_database_fix.csv
scripts/dataset-variability.R
-figures/crossvalidation0.pdf: data/training_log10-cv-0.csv
- scripts/crossvalidation-plots.R 0
-
-figures/crossvalidation1.pdf: data/training_log10-cv-1.csv
- scripts/crossvalidation-plots.R 1
-
-figures/crossvalidation2.pdf: data/training_log10-cv-2.csv
- scripts/crossvalidation-plots.R 2
-
figures/test-prediction.pdf: data/predictions-measurements.csv
scripts/test-prediction-plot.R
@@ -47,6 +37,9 @@ figures/prediction-test-correlation.pdf: data/training-test-predictions.csv
figures/median-correlation.pdf: data/median-correlation.csv
scripts/median-correlation-plot.R
+figures/crossvalidation.pdf: data/training_log10-cv.csv
+ scripts/crossvalidation-plots.R
+
# Validations
data/predictions-measurements.csv: data/training-test-predictions.csv data/test_log10.csv
@@ -61,23 +54,14 @@ data/training-test-predictions.csv: data/training-test-predictions.id
data/training-test-predictions.id: data/test_log10.csv data/training_log10.csv
scripts/testset-validation.rb
-data/training_log10-cv-0.csv: data/training_log10-cv-0.id
- scripts/crossvalidation-table.rb data/training_log10-cv-0.id
-
-data/training_log10-cv-1.csv: data/training_log10-cv-1.id
- scripts/crossvalidation-table.rb data/training_log10-cv-1.id
-
-data/training_log10-cv-2.csv: data/training_log10-cv-2.id
- scripts/crossvalidation-table.rb data/training_log10-cv-2.id
-
-data/training_log10-cv-0.id: data/training_log10.csv
- scripts/crossvalidation.rb training_log10.csv 0
+data/training_log10-cv.csv: data/50cv.ids
+ scripts/crossvalidation-table.rb data/50cv.ids
-data/training_log10-cv-1.id: data/training_log10.csv
- scripts/crossvalidation.rb training_log10.csv 1
+data/50cv.csv: data/50cv.ids
+ scripts/50cv-table.rb data/50cv.ids
-data/training_log10-cv-2.id: data/training_log10.csv
- scripts/crossvalidation.rb training_log10.csv 2
+data/50cv.ids: data/training_log10.csv
+ scripts/50-crossvalidations.rb data/training_log10.csv
# Datasets
diff --git a/data/50cv.csv b/data/50cv.csv
new file mode 100644
index 0000000..862af88
--- /dev/null
+++ b/data/50cv.csv
@@ -0,0 +1,10 @@
+AD,Param,Mean,SD
+close,rmse,0.5775168169901105,0.021007014691521605
+close,r_squared,0.5976832404665621,0.03530595000948981
+close,nr_predicted,97.28,3.9020664331837804
+distant,rmse,0.8000011344858146,0.01140001925331439
+distant,r_squared,0.43076249850334697,0.013760244225002004
+distant,nr_predicted,380.18,5.378301074594058
+all,rmse,0.7600347407663347,0.010012436051675322
+all,r_squared,0.4578843023009489,0.012436534083586628
+all,nr_predicted,477.46,4.05175698850234
diff --git a/data/50cv.ids b/data/50cv.ids
new file mode 100644
index 0000000..38c2d78
--- /dev/null
+++ b/data/50cv.ids
@@ -0,0 +1,50 @@
+5aa7f70cfe0a08001d52fec5
+5aa7f94efe0a08001d52ffd8
+5aa7fb85fe0a08001d5300eb
+5aa7fdc7fe0a08001d5301fe
+5aa80005fe0a08001d530311
+5aa80249fe0a08001d530424
+5aa80495fe0a08001d530537
+5aa806d4fe0a08001d53064a
+5aa8091efe0a08001d53075d
+5aa80b66fe0a08001d530870
+5aa80db8fe0a08001d530983
+5aa81002fe0a08001d530a96
+5aa8124cfe0a08001d530ba9
+5aa81499fe0a08001d530cbe
+5aa816e5fe0a08001d530dd1
+5aa81935fe0a08001d530ee4
+5aa81b88fe0a08001d530ff7
+5aa81de2fe0a08001d53110a
+5aa82035fe0a08001d53121f
+5aa8228ffe0a08001d531332
+5aa824e8fe0a08001d531445
+5aa8274afe0a08001d531558
+5aa829a7fe0a08001d53166b
+5aa82c11fe0a08001d53177e
+5aa82e74fe0a08001d531891
+5aa830dafe0a08001d5319a4
+5aa83341fe0a08001d531ab7
+5aa835acfe0a08001d531bca
+5aa83813fe0a08001d531cdf
+5aa83a7ffe0a08001d531df2
+5aa83cf1fe0a08001d531f05
+5aa83f61fe0a08001d532018
+5aa841c9fe0a08001d53212b
+5aa84442fe0a08001d53223e
+5aa846b9fe0a08001d532351
+5aa8492dfe0a08001d532464
+5aa84b9bfe0a08001d532577
+5aa84e19fe0a08001d53268a
+5aa85094fe0a08001d53279d
+5aa85313fe0a08001d5328b0
+5aa85593fe0a08001d5329c3
+5aa8580ffe0a08001d532ad6
+5aa85a90fe0a08001d532be9
+5aa85d0afe0a08001d532cfc
+5aa85f8bfe0a08001d532e0f
+5aa86215fe0a08001d532f24
+5aa864a0fe0a08001d533037
+5aa86728fe0a08001d53314a
+5aa869b5fe0a08001d53325d
+5aa86c41fe0a08001d533370
diff --git a/data/test_log10_database_fix.csv b/data/test_log10_database_fix.csv
new file mode 100644
index 0000000..8651724
--- /dev/null
+++ b/data/test_log10_database_fix.csv
@@ -0,0 +1,376 @@
+SMILES,LOAEL,Dataset
+OC(=O)CNCP(=O)(O)O,-0.8561425898722091,FSVO
+OC(=O)CNCP(=O)(O)O,-0.7719253789441974,Nestle
+Oc1ccccc1c1ccccc1,-0.7690226551851297,Nestle and FSVO
+OC(=O)CNCP(=O)(O)O,-0.745051357794347,FSVO
+CC(OC(=O)Nc1cccc(c1)Cl)C,-0.6702736915717395,Nestle
+OC(=O)CNCP(=O)(O)O,-0.5201165528332334,FSVO
+Oc1ccccc1c1ccccc1,-0.4941128329258674,FSVO
+ClCCP(=O)(O)O,-0.48948035185056615,Nestle
+CC(OC(=O)Nc1cccc(c1)Cl)C,-0.36925297501043064,Nestle
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,-0.2923668466362255,Nestle and FSVO
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,-0.25650126621131825,FSVO
+OC(=O)CNCP(=O)(O)O,-0.24905152880508483,Nestle and FSVO
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,-0.2268575702887235,Nestle
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,-0.20574554094266215,FSVO
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,-0.20016624636310748,FSVO
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,-0.18934992433919778,Nestle
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-0.17788264326532469,Nestle
+COC(=O)Nc1nc2c([nH]1)cccc2,-0.11647491190833141,FSVO
+OC(=O)C(CCP(=O)(O)C)N,-0.10167835102796928,FSVO
+Oc1ccccc1c1ccccc1,-0.07003786660775509,FSVO
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,-0.06419583586464264,Nestle
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.04743064015554219,Nestle and FSVO
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,-0.03730695089709131,Nestle
+ClCCP(=O)(O)O,-0.016239191042638865,Nestle
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.015108160645837197,FSVO
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.014905998457995392,Nestle and FSVO
+Nc1nc(NC2CC2)nc(n1)N,0.027463929127743564,FSVO
+ClCCP(=O)(O)O,0.042579494938849424,FSVO
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.08181233864107436,FSVO
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.10690988899790645,Nestle and FSVO
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.13153778019143403,Nestle
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.1399076639183564,Nestle
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.18340080321223973,Nestle
+O=Cc1ccco1,0.2045023300575414,Nestle and FSVO
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.2478132149114476,FSVO
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.26004020676066664,Nestle
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.26170314076675805,FSVO
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,Nestle and FSVO
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.32109939155527684,FSVO
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3241850105488455,Nestle
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3306180266382941,FSVO
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.34169281115210776,FSVO
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.34350890569841486,Nestle
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.35338065059536966,Nestle
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3608722506294798,Nestle
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.363652544891169,FSVO
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3649286265357719,FSVO
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,Nestle and FSVO
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3734030332190271,Nestle
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.3796661101133605,FSVO
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.3954067884187704,FSVO
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.40399702961561096,FSVO
+COC(=O)Nc1nc2c([nH]1)cccc2,0.40639276248013095,Nestle
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.41106754767681414,Nestle and FSVO
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.43257365514742613,Nestle
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.4335389375093063,Nestle and FSVO
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.4343292396214822,FSVO
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.4352511081869822,FSVO
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.44975941346983,Nestle
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.4577972175659718,Nestle
+OC(=O)COc1ccc(cc1Cl)Cl,0.46940334082401963,FSVO
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.4779733071886505,Nestle and FSVO
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.48674243602099465,FSVO
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.49291359170948634,FSVO
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.49996946581612567,Nestle
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5057897307706736,FSVO
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.5178413045887236,FSVO
+CNC(=O)Oc1cccc2c1cccc2,0.5240819585605319,FSVO
+CNC(=O)Oc1cccc2c1cccc2,0.5255214895917043,Nestle
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.5294866078313349,Nestle and FSVO
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.5406527536056628,FSVO
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.5446525636058117,Nestle
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.5520361697732551,Nestle and FSVO
+OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,FSVO
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.5701024413128524,Nestle and FSVO
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.5864152712755908,FSVO
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.5921334169692242,FSVO
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.5938005763366871,Nestle
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.6046910839214119,Nestle
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6055658314011255,FSVO
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.6209484238156326,Nestle
+CNC(=O)Oc1ccccc1OC(C)C,0.6216747904039281,Nestle
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.6238064131157152,FSVO
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.6384421385594775,Nestle and FSVO
+CNC(=O)Oc1ccccc1OC(C)C,0.6394065864347511,FSVO
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.653607901682671,FSVO
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.66220142273775,Nestle
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6781324193692118,FSVO
+c1scc(n1)c1nc2c([nH]1)cccc2,0.7016710119265048,Nestle and FSVO
+COP(=O)(NC(=O)C)SC,0.7187847673886838,Nestle
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7200594271604471,Nestle
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7320074096344176,Nestle
+CN1CN(C)CSC1=S,0.7331335587788191,Nestle
+c1ccc(cc1)Nc1ccccc1,0.7370982373458622,Nestle
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.7443416268287478,Nestle and FSVO
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.747924056200199,FSVO
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.7492385520203118,Nestle
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7542899704547085,FSVO
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.7562924133382095,FSVO
+Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.7618534935689649,Nestle and FSVO
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.7713430418910647,Nestle
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.7722932179393288,FSVO
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.7731424297112764,Nestle
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.7786640204661717,Nestle
+Cc1cccc2c1n1cnnc1s2,0.7856330784033956,Nestle
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.8012879425395989,Nestle and FSVO
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.8088844776196935,FSVO
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.8102570997584302,FSVO
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.8166447297394875,Nestle
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.8200175747074082,Nestle
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.8226655444942998,FSVO
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.8244012204816238,FSVO
+c1scc(n1)c1nc2c([nH]1)cccc2,0.8266097485348047,Nestle
+c1ccc(cc1)Nc1ccccc1,0.8305313021730596,Nestle and FSVO
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8340734503909036,FSVO
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.8366596943817484,Nestle
+CC(OC(=O)Nc1cccc(c1)Cl)C,0.8526019606523453,FSVO
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.8527257000881574,Nestle
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.8559865342138013,Nestle
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.8600894441243174,FSVO
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.8617920673318369,FSVO
+Cc1cccc2c1n1cnnc1s2,0.8620448764676394,FSVO
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8622662052462875,FSVO
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8658866701576757,Nestle
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.8700524427193329,Nestle
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.870954940112042,Nestle
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.8887374863409347,FSVO
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8935371162038789,FSVO
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.894489815230026,Nestle
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.9015293343493707,FSVO
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.9056337016638656,FSVO
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.9204208330298691,Nestle and FSVO
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.925329811075993,Nestle
+CCNc1nc(NC(C)C)nc(n1)Cl,0.9358790941703782,Nestle
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.9432475594325607,Nestle
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.9526861841846117,Nestle and FSVO
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9562841419387937,Nestle
+CCNc1nc(NC(C)C)nc(n1)Cl,0.9609032895585495,FSVO
+OC(=O)COc1ccc(cc1C)Cl,1.0236179201622833,FSVO
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.0293742233117054,Nestle and FSVO
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0360328271872385,FSVO
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.0375833065542488,Nestle
+Nc1nc(NC2CC2)nc(n1)N,1.0444950477343224,Nestle
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.047226923919808,Nestle
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0502734235899835,Nestle
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0565846338083325,FSVO
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.070034717984175,Nestle
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0730045445647032,Nestle
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.0741672736326,FSVO
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1.0792351019025128,FSVO
+ClCCP(=O)(O)O,1.0806708219654175,Nestle
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0823684740575847,FSVO
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.086355661467734,FSVO
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.1096404686828705,Nestle
+CNC(=O)Oc1cccc2c1cccc2,1.1105470212498103,Nestle
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.1190378586994414,Nestle
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,1.1269178314119968,FSVO
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,1.130222820427892,Nestle and FSVO
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1310207139253916,FSVO
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1362846674663016,Nestle
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.13636788955756,Nestle
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.1432529892239978,FSVO
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.1454085716982032,Nestle
+CSc1nnc(c(=O)n1N)C(C)(C)C,1.1549081642369436,Nestle
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.155665748672126,Nestle
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1607797146866263,Nestle
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.16083631708535,FSVO
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1660755529404674,Nestle
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1692125122974353,FSVO
+CSc1nnc(c(=O)n1N)C(C)(C)C,1.1726371897097654,FSVO
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.1806206011079126,Nestle
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.182467683028378,Nestle and FSVO
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1831094015116075,Nestle
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.1840107302272953,FSVO
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1865991709300072,FSVO
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.189774204881748,Nestle
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.1921944677293754,FSVO
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.192201228281402,Nestle
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.1945535170115598,Nestle and FSVO
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,1.1964063352286556,FSVO
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.2004664736572608,Nestle
+CN(C(=S)SSC(=S)N(C)C)C,1.2049058977607419,Nestle
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.2068664410308745,FSVO
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2165895677016367,Nestle
+CSc1nnc(c(=O)n1N)C(C)(C)C,1.2170546392276442,FSVO
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2182589824272165,FSVO
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,FSVO
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,Nestle and FSVO
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2435160355573907,FSVO
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.2436073474297324,Nestle and FSVO
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.2525804230510118,FSVO
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2544333907376006,Nestle
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.2544489954403404,Nestle and FSVO
+COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2548939653344497,Nestle
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,1.2578957329638771,Nestle and FSVO
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.2602062139183252,FSVO
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.265896559378767,Nestle
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2677429840395533,Nestle
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2716218656999372,FSVO
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.2770454101830115,FSVO
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.2774401112445704,Nestle
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.2798406965940432,FSVO
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.280188271227964,Nestle
+COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2848577466043891,Nestle and FSVO
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.285376897128516,Nestle
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.286820378541783,FSVO
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2868960417984983,Nestle
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.287190413172402,Nestle and FSVO
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2969236723843232,Nestle and FSVO
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.2984147471171126,FSVO
+CN(C(=S)SSC(=S)N(C)C)C,1.3018124301338776,Nestle and FSVO
+CON(C(=O)Nc1ccc(cc1)Br)C,1.3165566912097522,Nestle
+CN(C(=S)SSC(=S)N(C)C)C,1.3202996191280358,Nestle
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,1.322776417451734,Nestle
+CCNc1nc(NC(C)C)nc(n1)Cl,1.3338191028424158,FSVO
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.3428771906003532,FSVO
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.344900000029291,Nestle
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.3480148945878891,Nestle
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,1.3533904493269542,FSVO
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.354479485094126,FSVO
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.3685663781727047,FSVO
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.369877357140688,FSVO
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.370111513834565,FSVO
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3811468505131965,FSVO
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.3842918746267547,Nestle
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.384376054498974,FSVO
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.386909067965439,Nestle
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.411773125869789,Nestle
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.4169486617141684,Nestle
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.4341521813264824,FSVO
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.4395553268068126,FSVO
+O=C(C1=C(C)OCCS1)Nc1ccccc1,1.4578096795663429,FSVO
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4649211813101468,FSVO
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.467564135493289,Nestle
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4693393488275133,Nestle
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.4717648285027363,Nestle
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.47670887081321,Nestle
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4773210761437898,Nestle
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.4790581780219383,Nestle
+CN1CN(C)CSC1=S,1.4859838195993507,FSVO
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.4988448473794327,FSVO
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.5033332211199513,FSVO
+CN(C(=S)SSC(=S)N(C)C)C,1.5176696240691985,FSVO
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.521087361070694,Nestle and FSVO
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.530737774822598,FSVO
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.5359130396208096,Nestle and FSVO
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5408639423123824,Nestle
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.5447895722241949,Nestle and FSVO
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.5472631473134424,Nestle
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.5493198912379038,FSVO
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.5534473004973242,FSVO
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.558603397145632,Nestle
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.5605567725507532,Nestle
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.56812182123316,FSVO
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.571654591815115,Nestle
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5892227666227903,Nestle
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,Nestle
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.600222475511201,Nestle
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,Nestle and FSVO
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,1.6343809977454966,Nestle and FSVO
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.6419889676679056,Nestle
+CN(C(=S)SSC(=S)N(C)C)C,1.6429995095590777,Nestle
+OC(=O)COc1ccc(cc1Cl)Cl,1.6454882002557272,Nestle and FSVO
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.6459107778477526,Nestle and FSVO
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.6472195324286747,Nestle
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.6507613373118732,FSVO
+CN1CN(C)CSC1=S,1.6539601434301947,FSVO
+CNC(=O)CSP(=S)(OC)OC,1.6613443344212997,Nestle
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.6936178678498022,Nestle and FSVO
+OC(=O)COc1ccc(cc1C)Cl,1.7003184083376452,Nestle
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.7008851163994632,Nestle
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.7122878245565132,Nestle
+OC(=O)C(CCP(=O)(O)C)N,1.7139254461244264,Nestle
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.718739312944987,FSVO
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7199454660267528,Nestle
+N#Cc1c(Cl)cccc1Cl,1.7304170139333868,FSVO
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.7627076624325413,Nestle
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.7646735975166132,Nestle
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.764850463526756,Nestle and FSVO
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7666484723467257,FSVO
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.777777917639287,FSVO
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7843888703871507,FSVO
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.7915317697343827,Nestle and FSVO
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.7953374882517812,Nestle
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.7998885403761986,FSVO
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.8008758853766749,Nestle
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.8226655444942998,Nestle
+N#Cc1c(Cl)cccc1Cl,1.8376148441427587,Nestle
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.8391414693200085,Nestle
+CCNc1nc(NC(C)C)nc(n1)Cl,1.8424525744221922,FSVO
+CON(C(=O)Nc1ccc(cc1)Br)C,1.8429362996173768,FSVO
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.8596176754405975,Nestle
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.8615709799939963,Nestle
+COP(=O)(NC(=O)C)SC,1.8648991662342804,Nestle and FSVO
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.8683813356508745,Nestle
+CSc1ccc(cc1C)OP(=S)(OC)OC,1.8705356902176227,Nestle
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.8994226972104038,FSVO
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.9062282185012702,FSVO
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.910554141726166,FSVO
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.9432475594325607,FSVO
+CCCSP(=O)(SCCC)OCC,1.953075825769965,Nestle
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9637704559137055,FSVO
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.9700888950875557,Nestle and FSVO
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.971062922929322,FSVO
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.9817989775037086,FSVO
+COP(=O)(OC=C(Cl)Cl)OC,1.98263271644647,Nestle and FSVO
+CCCSP(=O)(SCCC)OCC,1.997013659143215,FSVO
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9984393473574271,Nestle
+c1scc(n1)c1nc2c([nH]1)cccc2,2.002701007590486,Nestle
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,2.0032782361791086,Nestle
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.0049706079134992,FSVO
+COP(=O)(OC=C(Cl)Cl)OC,2.011905013931404,Nestle
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,2.0251706470154947,FSVO
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.031451678702528,Nestle
+COCN(c1c(CC)cccc1CC)C(=O)CCl,2.033046777818888,FSVO
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.0701418925937802,FSVO
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.086832774211438,Nestle
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.089882745849489,Nestle
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.106487904221944,Nestle
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1221450940410347,FSVO
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,2.137081876700897,FSVO
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.1471176164896835,Nestle and FSVO
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.149323138641405,Nestle
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1583590177532916,Nestle
+CCOP(=S)(SCSC(C)(C)C)OCC,2.159009899464302,Nestle
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.1625567716931373,FSVO
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.1661965219008414,Nestle and FSVO
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.170831362029858,Nestle
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.179450456028215,Nestle
+COP(=O)(SC)N,2.1953767727402536,Nestle
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,2.197821700327843,Nestle
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.2190565454174904,FSVO
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.22634517935135,FSVO
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.244956432365732,FSVO
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.2462254954430265,FSVO
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.251501873386263,Nestle and FSVO
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.2516879065790425,Nestle and FSVO
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.2645927430857946,Nestle
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.276363751548955,Nestle
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,2.276700340769475,FSVO
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.2838380008263486,Nestle
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.3055264253989747,Nestle and FSVO
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.305860052357369,Nestle
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.3072764272991098,Nestle
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.3291791803052426,Nestle
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.3295964190287313,FSVO
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,2.3820356307764845,Nestle and FSVO
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3835770037343176,Nestle
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,2.4090356263428507,FSVO
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.4732602189766197,FSVO
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.5085682643170304,FSVO
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.544789572224195,Nestle and FSVO
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.5773937472129362,Nestle
+CSc1ccc(cc1C)OP(=S)(OC)OC,2.587220359179703,Nestle and FSVO
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.656532322530736,Nestle
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.6742996570840143,FSVO
+CCCSP(=O)(SCCC)OCC,2.685458670870119,FSVO
+COP(=O)(SC)N,2.687209307853558,Nestle and FSVO
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.780101260955034,Nestle
+CSc1ccc(cc1C)OP(=S)(OC)OC,2.7913436994927525,Nestle
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.819186224245603,FSVO
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.9451954997790453,Nestle
+CNC(=O)CSP(=S)(OC)OC,2.962374330085281,Nestle
+CCOP(=O)(SC(CC)C)SC(CC)C,3.034055505212864,Nestle
+CNC(=O)CSP(=S)(OC)OC,3.0592942995229597,FSVO
+CCOP(=O)(SC(CC)C)SC(CC)C,3.085640973700997,FSVO
+CSc1ccc(cc1C)OP(=S)(OC)OC,3.14352487453815,FSVO
+COP(=O)(SC)N,3.1496172391186557,Nestle
+CCSCSP(=S)(OCC)OCC,3.211485180279816,Nestle and FSVO
+CCOP(=S)(SCSC(C)(C)C)OCC,3.4600461583436033,FSVO
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,3.558351987474352,Nestle and FSVO
+CCOP(=S)(SCSC(C)(C)C)OCC,3.68189490795996,Nestle
+CCOP(=S)(SCSC(C)(C)C)OCC,3.7610761540075845,Nestle
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8624876468778706,Nestle
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8697627521147706,FSVO
diff --git a/data/training_log10-cv-0.csv b/data/training_log10-cv-0.csv
deleted file mode 100644
index 858228c..0000000
--- a/data/training_log10-cv-0.csv
+++ /dev/null
@@ -1,477 +0,0 @@
-SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high,Warnings
-OCC(CCl)O,-1.2029392782396509,1.28425735093239,,,T
-CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-1.0300038028086096,1.5677685143097857,-2.088423556286081,0.028415950668861933,T
-OCC(CO)O,-0.9174305571518012,-1.8735472827377653,-2.197163642318525,0.36230252801492246,T
-CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.8791358426704262,-1.2234180569052944,-2.2707621807643,0.5124904954234474,T
-CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.855375733073645,-1.2981322917796099,-2.5675712312573484,0.8568197651100583,T
-CCOC(=O)c1ccccc1C(=O)OCC,-0.8271174537927537,-1.300073495267144,-1.6594175509492013,0.005182643363693895,F
-CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,-0.805185508371467,2.839351425563838,,,T
-O=C1OC(=O)c2c1cccc2,-0.5847014321589338,-0.9031171295488665,-1.70286209630217,0.5334592319843025,T
-CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.5806434820637667,0.00221620394895718,-1.6708969453909284,0.509609981263395,T
-CCCCOCC(OCC(O)C)C,-0.5396752634927362,0.17218502835569832,-1.7487530381151484,0.669402511129676,T
-CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,-0.5213709725293568,-0.1774499209718248,-1.6636048651172963,0.6208629200585826,T
-CN1N(C)C(CC1c1ccccc1)c1ccccc1,-0.5116530784822512,0.3050966001866355,-0.7465546222658089,-0.2767515346986934,T
-Oc1ccccc1,-0.4779446047611714,-0.5629111450476486,-1.671579803247469,0.7156905937251262,T
-CC(Cc1ccccc1)N,-0.4630812832205287,1.4320213492988039,-1.2459910689905778,0.3198285025495204,T
-CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.44525401373342016,0.7526160071097443,-1.191343501872077,0.30083547440523667,F
-Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,-0.444391118239584,-0.8280021578068849,,,T
-COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-0.44400739492334823,0.6716023589026847,-1.8155120000058176,0.927497210159121,T
-C[N]1(C)CCCCC1,-0.4064220974052243,-0.11839701195157529,-1.8635941529534819,1.050749958143033,F
-CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-0.4063501723295747,-0.6072297750805989,-2.441918745351916,1.6292184006927664,T
-Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.3739306543827652,0.26105304667829976,-0.9888205221131535,0.24095921334762316,T
-COC(=O)c1ccccc1C(=O)OC,-0.3736224410903095,-1.0128372247051722,-1.8250285519374434,1.0777836697568244,F
-CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.3678747211179077,0.29065370490612896,-2.377396377683075,1.6416469354472598,T
-CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.3600656572142355,-0.6097651056927426,-1.451327055714127,0.7311957412856558,T
-COC(=O)c1ccc(cc1)C(=O)OC,-0.3513250742583122,0.19130299738850176,-1.8460513807394028,1.1434012322227782,T
-CCCOC(=O)c1ccc(cc1)O,-0.3452881332449543,-0.9203372888854956,-1.5086004987944772,0.8180242323045688,T
-COC(=O)c1ccc(cc1)O,-0.3447025418315001,-0.9938284615355355,-1.4391291478353192,0.7497240641723188,F
-CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,-0.3248306791260763,0.5949156754237579,-1.1121091712508473,0.46244781299869464,T
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.32479126183604307,0.08181233864107436,-0.9624001283148649,0.3128176046427788,T
-COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,-0.2968615176674922,0.7609258617641064,-1.8879117984608769,1.2941887631258924,T
-CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.2718170740024642,-0.3335681749239878,-2.2720310799424888,1.7283969319375605,F
-Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,-0.254406037002516,-0.5235904048292048,,,T
-COc1ccc(c(c1)OC)N,-0.2405454739961448,-0.2557065825826247,-1.7001366478080178,1.2190456998157282,T
-Oc1ccc(c(c1)C(C)(C)C)O,-0.2310569996327311,-0.1315224289130697,-1.5024780383974454,1.040364039131983,T
-ClCC[N+](C)(C)C.[Cl-],-0.22922378717496714,0.10193883123023993,-0.8982639748364292,0.43981640048649484,T
-Clc1ccc(c(n1)C(=O)O)Cl,-0.20263015454584662,0.10720996964786836,-1.1671757075965674,0.7619153985048742,T
-ClCC[N+](C)(C)C,-0.19465910077876766,-0.025387799890407722,-0.6853082939455358,0.29599009238800056,F
-NCCNc1cccc2c1cccc2,-0.18913261284675176,0.37248052866231735,-1.3687860002011867,0.990520774507683,T
-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.1863680576235672,0.8640764377019816,-1.0980889730865098,0.7253528578393754,T
-CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.18201642747729715,-0.07509896249967626,-1.6864677905241483,1.3224349355695542,F
-Cc1cccc(c1O)C,-0.17432513673177882,1.3087946941073485,-1.3030402478505823,0.9543899743870246,T
-CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,-0.16783998700198743,1.6306542448653294,,,T
-Nc1ccc(c(c1)N)O,-0.15117802567612149,0.6959836634792338,-1.3805205510260392,1.0781644996737962,T
-CC=Cc1ccc(cc1)OC,-0.14694410579221662,-0.3657125618924928,-1.1541429788398383,0.860254767255405,T
-COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,-0.14610474538263651,1.1443173332617613,-0.6756484830856935,0.38343899232042045,T
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,-0.13785440085566433,0.3475367308737387,-1.0178382812625144,0.7421294795511857,T
-COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,-0.11018265089762724,0.22228326139037405,-0.7365578301946296,0.5161925283993751,T
-COC(=O)c1ccccc1O,-0.10871636928878389,-0.3740330955456876,-1.7855903743628234,1.5681576357852558,T
-CCOc1ccc(cc1N)NC(=O)C,-0.08107721873759093,-0.7854010249923875,-1.6114803659851678,1.4493259285099858,T
-c1ccc(cc1)Nc1ccccc1,-0.07711303259777781,0.7838147697594608,-2.4647350259094747,2.3105089607139186,T
-COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,-0.06230823530994163,-0.39915433395821653,,,T
-CC(OC(=O)Nc1ccccc1)C,-0.040299428744212086,0.7909678031634652,-1.97942229263586,1.898823435147436,F
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,-0.02752335511627349,1.4860902121726176,-0.6435835779200079,0.5885368676874609,T
-CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,-0.02472122007019546,0.6595162253742823,-1.6401617859545985,1.5907193458142077,T
-CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,-0.023515654316368317,-0.2291345059654671,-1.2083777683072738,1.161346459674537,F
-CCCOC(=O)NCCCN(C)C,-0.003936522105263074,-0.557735717818272,,,T
-N=C(NC(=N)N)NCCc1ccccc1,0.0037188399410694045,0.4489771869661306,-1.8175264880257784,1.8249641679079174,T
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.01270164062390427,0.5521445556544645,-3.0430565787833332,3.068459860031142,F
-CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],0.027148503443654146,-0.07532793416325864,-1.5088643547901266,1.5631613616774347,T
-ClCC[N](C)(C)C,0.039849775975136253,-0.3507905474264569,-0.2847068700877975,0.36440642203806994,F
-CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.041082599919423785,-0.9503599855766129,-1.814743684892469,1.8969088847313165,T
-CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.047431317435423205,0.49322784366936995,,,T
-OC(=O)c1ccccc1N,0.07616498708267072,-1.3023309286843994,-1.51846512872195,1.6707951028872912,T
-COc1c(Cl)ccc(c1C(=O)O)Cl,0.1021836304972465,0.28377121583005716,-1.294661003759933,1.4990282647544262,T
-Oc1ccccc1c1ccccc1,0.10973382325059687,-0.4941128329258674,-1.0766894713604322,1.296157117861626,T
-CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.12018285201452955,0.1213920435061682,-1.8340705236939048,2.074436227722964,T
-CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.14239231266746394,1.3372138456888123,-2.0665877827860637,2.3513724081209917,T
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.14450159517279387,-0.7065214948994436,-0.5390807199227767,0.8280839102683644,T
-COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.14489088416349835,-0.6343160172184156,,,T
-Clc1cc(N)c(c(n1)C(=O)O)Cl,0.17106542081007176,-0.6840010770259624,-0.3302442839261622,0.6723751255463057,F
-Oc1ccc(c(c1)C)C,0.18408500778539214,0.9408153823686288,-1.28557688468029,1.6537469002510743,T
-NCC(c1ccc(cc1)O)O,0.1848368353621924,-0.21274676478407128,-1.7547140054747794,2.1243876761991642,T
-COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.1883753112443921,2.197760066703943,-1.0305015335002357,1.4072521559890196,F
-COc1ccc(cc1)N,0.19119317568726008,-0.5853366276411315,-1.1412247958539896,1.5236111472285097,T
-COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.20484462628179556,0.12325116643447916,-1.2055705863943411,1.6152598389579322,T
-Nc1ccc(cc1)O,0.2092342257554791,-0.7983951029360405,-1.1115352457363221,1.5300036972472804,T
-C[N+]1(C)CCCCC1.[Cl-],0.21353014403183457,-0.45648377111502847,-0.5000073039515277,0.9270675920151968,T
-CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.2164439492881011,1.0968340181230818,-0.8651395615014342,1.2980274600776365,T
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-O=N(=O)c1cccc2c1cccc2,0.22024663031841574,0.020984577481043508,-1.065238527215111,1.5057317878519423,T
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-[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.22374415812688123,-1.2528772925637603,,,T
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-O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.4485680512028974,0.6898804626531899,-0.8399583713250613,1.737094473730856,T
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-CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.4774576284452489,1.1405974821668619,,,T
-ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,,,T
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-[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.5108912161693944,1.2044119266519366,-0.6136642317537633,1.635446664092552,T
-O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.5124727267156218,0.2978797847408851,,,T
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-N#Cc1c(N)nc(nc1N)NC1CC1,0.535979488431033,0.9368168120324242,,,T
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-Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.5584409335025761,2.379457960150401,-0.8792927092351318,1.9961745762402838,T
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-CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.6070879284481314,0.9910514773227314,,,T
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-c1ccc(cc1)c1ccccc1OCC1CO1,0.6187466220219695,-0.3443333156812774,-0.8768221340559272,2.1143153780998665,T
-c1scc(n1)c1nc2c([nH]1)cccc2,0.6191788080184616,0.8266097485348047,-0.7515075182526193,1.9898651342895426,T
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-OC(=O)c1ccc(cc1N)N(=O)=O,0.6254811988248082,-0.8133274093241547,-2.070709374016028,3.3216717716656445,T
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-CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.648408848112952,0.8090077671685814,,,T
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-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.6552068956050922,1.2121139742688225,-1.1725705720773805,2.482984363287565,T
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6567847019424058,1.204123085861569,-0.1476122669281854,1.461181670812997,F
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-Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.6671292114950437,0.8012879425395989,-0.6440774864572801,1.9783359094473676,T
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-COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.6740181884144221,0.8115777853641719,-0.07075278430646614,1.4187891611353103,T
-CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,,,T
-CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.6833125393701998,0.8929820522371902,-0.09443024647457954,1.461055325214979,T
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-Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.689462854982213,2.992124256232415,-0.6317212811070774,2.0106469910715035,T
-COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.689706314377704,-0.04743064015554219,0.3968765801547882,0.9825360486006198,F
-C1CCN2C(C1)C1CCCCN1CC2,0.6947554352904071,2.528856738159874,0.04081371711346238,1.3486971534673518,T
-ClCC#CCOC(=O)Nc1cccc(c1)Cl,0.703707834906496,-0.24142195171199538,-0.7785573719773504,2.1859730417903425,T
-ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.7069376952925306,0.40281883334761076,-0.33623862797236415,1.7501140185574253,F
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-Clc1cccc(c1)c1ccccc1,0.7234523217829067,1.6736026866528875,-0.9396919364190497,2.386596579984863,T
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-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.7452877098195152,1.0375833065542488,-1.206817784888529,2.6973932045275593,T
-CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.7485674951389009,0.6897954111019945,0.09524361138981352,1.401891378887988,T
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-CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7522440290012561,0.23355225509997868,-1.19463412727574,2.699122185278252,T
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-COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.7881355860618516,0.4417235394286475,-1.428535244014769,3.004806416138472,T
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-Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.8173776190032935,2.083735603129189,-1.122191787685714,2.756947025692301,T
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-Nc1ccc(cc1)Cl,0.8433773984982906,1.1682256940684133,-0.9406406250400152,2.6273954220365967,T
-O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.8495917963809803,1.1940711751182476,0.03273614162535132,1.6664474511366092,T
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-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.8530428511617458,1.5893745854018753,-0.6800720692238147,2.3861577715473063,F
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-C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.8634781964667488,1.212185432936977,-0.18410881892798403,1.9110652118614817,T
-CC(OC(=O)Nc1cccc(c1)Cl)C,0.8698579874945749,-0.36925297501043064,-0.7686519234043276,2.5083678983934776,T
-CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,,T
-CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.8773503289576654,1.1883104891669372,-0.45854037636323297,2.213241034278564,T
-CC(NC(=S)[S])CNC(=S)S[Zn],0.8813428896541937,1.7630850363724944,0.0712939399398812,1.6913918393685061,T
-CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.881853562247402,1.253093479525902,-0.020924421594495923,1.7846315460892999,F
-COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.8850051215810341,1.2508978152709322,-0.007174170091458376,1.7771844132535266,T
-CC(c1ccccc1)C,0.8851724912497249,-0.5123601234558565,-0.4036943340200919,2.1740393165195417,T
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.8872002751787382,1.1649961134920308,-0.010754381172239258,1.7851549315297157,T
-c1coc(c1)c1nc2c([nH]1)cccc2,0.8932924265702679,0.9035418882825467,-0.9180481672142925,2.7046330203548283,T
-CCSC(=O)N1CCCCCC1,0.9010097155126138,1.5367491723403042,-0.3115262360268862,2.1135456670521138,F
-Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.9019048832624842,1.5913361259361893,-0.017798322776158892,1.8216080893011273,T
-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.9097275405618084,2.0552459785864565,-0.17789580819971373,1.9973508893233305,T
-Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.9168747449779592,2.080976620995296,-0.3472788812040314,2.18102837115995,T
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9196139389309093,0.5949126228338617,-0.13457460469578075,1.9738024825575993,T
-C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9216827237279805,0.8800878398672254,-0.2804937487139507,2.123859196169912,T
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.9276090090510289,0.3286512527182731,-0.03925544319607044,1.8944734612981282,F
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-N#Cc1c(Cl)cccc1Cl,0.9323295824571775,1.7840159290380728,-0.6463837512832821,2.511042916197637,T
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.9374243767984729,0.34459526699145665,0.02114753951566306,1.8537012140812827,F
-Nc1nc(NC2CC2)nc(n1)N,0.9438043522617254,0.535979488431033,0.04004013962864417,1.8475685648948068,T
-Cc1ccc(c2c1cccc2)C,0.9491494915583879,0.7623808700538108,0.04225999348550902,1.8560389896312668,T
-Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.9498728341753035,1.9105187973125632,-0.13269945592170496,2.032445124272312,T
-Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.9535975953373187,0.8145428425980741,-0.11726805115471806,2.0244632418293556,T
-COCCN(c1c(C)cccc1C)C(=O)CCl,0.9568482403807322,0.21190236661970266,-0.02198669376796314,1.9356831745294276,T
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.9664819031399828,0.19703481698704578,,,T
-C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9721147503071275,1.0914292030286552,-0.26245167305677475,2.2066811736710297,F
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-CNC(=S)S,0.9856645357582546,1.3967148564744987,-0.15016266338960416,2.1214917349061135,T
-Nc1cnn(c(=O)c1Cl)c1ccccc1,0.9910514773227314,0.6070879284481314,,,T
-OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.9910560792803211,1.4073569873961393,-0.7353630002754092,2.7174751588360513,T
-OCCNc1ccc(cc1OCCO)N(=O)=O,0.9969900009665856,0.024388995821753138,,,T
-COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.9986876103435331,0.26235420943811166,-0.5882523013006182,2.5856275219876848,T
-CNC(=O)Oc1cccc2c1OC(O2)(C)C,1.000971819032391,2.4456562348692845,-0.07500385088611905,2.076947488950901,T
-Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.0019944634132785,-0.18500355649180514,,,T
-N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.002255833331203,0.40346887816639565,0.03260831335420955,1.9719033533081967,T
-C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.0042220597779918,1.4329265583997897,,,T
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.0069293483759483,1.9613055593086137,-0.01853786946216207,2.0323965662140586,T
-COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,1.0101475443256782,1.044780686600013,,,T
-O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.0120769217962609,0.7134465170165842,-0.5126064766679543,2.536760320260476,T
-CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,1.0124190252216432,1.9724057881737742,-0.20690148707877198,2.231739537522058,T
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.016335425364912,1.4662426584017179,0.16957844359602992,1.863092407133794,T
-NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.0192634389983943,1.2721660588211523,0.6528724003854975,1.3856544776112911,T
-N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.0237844971098617,0.2957207588154646,0.2598546045715242,1.7877143896481993,T
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.024422840739327,1.3989182722159768,0.2051340255320525,1.8437116559466014,T
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.0269500452083855,1.5497336697290072,0.18221015103069582,1.871689939386075,F
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-COc1cc(Cl)c(cc1Cl)OC,1.035046998166359,0.21917163032699746,-0.24729141045551462,2.3173854067882327,T
-CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.0368092562707334,0.1903762584868273,0.019588919480238554,2.0540295930612285,T
-CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.0388904515556816,1.2580215857840296,0.6432399012662016,1.4345410018451616,T
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,1.0396460452168181,0.6990959232648295,0.05275570590872791,2.0265363845249085,F
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.0450865642552336,1.112916569666931,-0.46064193238163686,2.550815060892104,F
-O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.0464827581687233,0.12242134816022694,0.14741789493486246,1.945547621402584,T
-OC(=O)C(Oc1ccc(cc1C)Cl)C,1.0512490312246638,1.5913530743442346,-0.07786465452872737,2.1803627169780553,F
-COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,1.055582568915447,0.9231048061339493,0.6368489930695911,1.474316144761303,T
-ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.065032157555661,0.4823578716048226,-0.07553409046724169,2.205598405578564,T
-NC(=N)NCCCCCCCCCCCCOC(=O)C,1.067380563964419,0.9931062920520995,,,T
-[S-]C(=S)NCCNC(=S)[S-].[Zn+2],1.0687758438930166,1.3505969838253369,0.09150829616332412,2.046043391622709,T
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.069844135049358,1.5468761176844468,,,T
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.072212251893511,1.5947226210669956,0.5131908662513203,1.631233637535702,F
-NC(=O)c1c(Cl)cccc1Cl,1.0740878516764658,1.0332999123599014,-0.3877458881681717,2.5359215915211033,T
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.0747601285939525,1.1310207139253916,-0.1386508536294393,2.2881711108173444,T
-NC(=N)NCCCCCCCCNC(=N)N,1.0755719837586883,1.0914077611524307,,,T
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.0836295207708322,1.276895587301321,-0.5112367840372436,2.678495825578908,T
-CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.0932913921735004,0.22438227140350767,-0.21928150444134675,2.4058642887883472,T
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.096250138302561,1.0730045445647032,0.24784074523788868,1.944659531367233,T
-Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,1.0963650451124474,1.4216129602890024,-0.4187203646926796,2.6114504549175743,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.0964838638005692,2.3457079184197034,0.42566542086318515,1.7673023067379532,F
-O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.0972872318851485,1.5695540488911521,0.1681973002662811,2.0263771635040158,T
-CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.0985481576926601,1.2473140302104877,-0.6969155992751928,2.894011914660513,T
-Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.0987894699881708,1.4555533513757934,0.17382400728110514,2.0237549326952364,T
-Cc1cc(C)nc(n1)Nc1ccccc1,1.0997859150781684,-0.04497070529276922,-0.5997714284475597,2.7993432586038964,T
-CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.100025183351374,1.3858391057784551,,,T
-CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1013197879425871,0.8165675546114508,-0.24514411679311277,2.447783692678287,T
-N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.1034256628556784,2.0047071116780755,0.9031044399066184,1.3037468858047385,T
-CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,1.1073782207924685,1.1560388165278184,-0.06606898303475628,2.2808254246196933,T
-CNC(=O)O/N=C(\SC)/C,1.10744174037899,0.9267583523880014,0.6683507024519724,1.5465327783060077,F
-CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1112732817559239,0.835290336460121,0.8334219036267654,1.3891246598850824,T
-O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.118583352984337,0.4254131908061819,0.04796699093042478,2.1891997150382494,T
-O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,1.1210983985127136,1.6278800180616648,-0.13373420142731907,2.3759309984527466,T
-OC(=O)COc1ccc(cc1C)Cl,1.1266198759158055,1.3619681642499644,-0.38859237594420204,2.641832127775813,F
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.127798059475718,0.8215974362153047,0.17375441228744748,2.0818417066639885,T
-S=C1NCCNC(=S)S[Mn+2]S1,1.1290953444765552,0.9643301653483193,0.03065732804573207,2.2275333609073784,T
-CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.1330752458741824,0.6579046622102105,0.06575641428801537,2.2003940774603494,T
-OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.140866693429615,1.3763449924968219,0.27377355368949674,2.0079598331697333,T
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.148031919466964,1.1745924772260374,0.07814229263481165,2.217921546299116,T
-OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.1488981921690764,0.19339272766191082,0.35981359103679433,1.9379827933013585,T
-ClCC(=O)N(c1ccccc1)C(C)C,1.1496762413412704,0.9639702693434566,-0.12701580949067237,2.4263682921732133,T
-CNC(=O)ON=C(SC)C,1.1523826377165456,1.0595589658676712,0.5459820110584569,1.7587832643746344,F
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1558399228817087,0.3390107151296022,0.11728119083563482,2.1943986549277827,T
-CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.1558509897582394,0.7637598179628551,-0.135621175426357,2.447323154942836,T
-O=C(Nc1cnns1)Nc1ccccc1,1.158042873892908,0.8657910070679165,-0.2734528588597005,2.5895386066455166,T
-CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.1622283596877558,1.2827069197448362,0.029868125213521557,2.29458859416199,T
-CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.163455967623186,1.2267915364902278,0.4958935639382268,1.831018371308145,F
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-CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.1649961134920308,0.28374617410396336,,,T
-OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.1749929474571423,1.4266525603430633,0.12810206884941455,2.22188382606487,T
-COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.1832614546903808,-0.3621619134969115,0.5588914636188211,1.8076314457619405,T
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,1.1849579699745667,0.8409745087750948,-0.009935216544543435,2.379851156493677,F
-Clc1ccccc1,1.1904260341756172,-0.027797943350299427,-0.26028419244813406,2.6411362607993683,T
-CNC(=O)Oc1cc(C)c(c(c1)C)C,1.2087271855504857,1.286098038116031,-0.22947046951029626,2.646924840611268,F
-CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.2118077471289908,1.4910530201781254,-0.9053006554064738,3.3289161496644555,T
-CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.2150690701277664,1.2841971462426878,0.23715967344995526,2.1929784668055774,T
-CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2209429928280708,2.170818490231342,0.5402835133674836,1.901602472288658,F
-Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,1.2238220775693385,0.6216929651431873,,,T
-CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.228432052031808,1.5762300113736614,1.2021256847012385,1.2547384193623774,F
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-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.2314086184438868,0.3629004385826259,0.8929876228710214,1.5698296140167523,T
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.233077053808205,0.926061809364747,0.07018944388058657,2.3959646637358234,T
-CNC(=O)Oc1cccc(c1)N=CN(C)C,1.25544118775046,1.2479822997809782,-0.06527324504721088,2.576155620548131,T
-OC(=O)C(Oc1cccc(c1)Cl)C,1.2601854596411195,0.30236968685337956,0.18545169433146214,2.334919224950777,F
-Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.2616098381603902,2.0392344018800066,0.4400635172149088,2.0831561591058714,T
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2686302054085812,2.170831362029858,-0.4930881830724716,3.030348593889634,T
-Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.273899006059944,0.6942188487450178,0.8816478918173811,1.6661501203025069,T
-[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.28070198580552,1.1772175409292547,-0.05188989000673683,2.6132938616177768,T
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.2813524106295835,1.0360328271872385,0.2539525254904835,2.3087522957686835,T
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.28324173463251,2.0980543258392204,0.028691715876387303,2.5377917533886327,T
-OC(=O)COc1ccc(cc1Cl)Cl,1.28636490550173,0.5520671344078197,0.3642390669080484,2.208490744095412,F
-CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.2883279692827443,1.8152234217491505,0.9030759600267806,1.673579978538708,T
-CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,1.2927290325290373,1.7930123052435918,0.1258691581938416,2.4595889068642327,F
-COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.3009949082353307,3.2319615946008633,-0.15588343769143576,2.757873254162097,T
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.3046587209747293,1.9272355789492495,0.31766640224992304,2.2916510396995355,T
-Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.3085258012882623,1.1201303088977508,0.4275694190359266,2.189482183540598,T
-CCN(C(=O)SCC)C1CCCCC1,1.3087541344133886,1.8560488835760365,0.023562033545901473,2.5939462352808755,T
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.3141149344414507,1.2174242750644266,0.03132618173232782,2.5969036871505735,T
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3154220697489662,1.764850463526756,0.46400095345739845,2.166843186040534,T
-Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.3172091747043413,1.896880746454286,0.5801199636866521,2.0542983857220305,T
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.3179571434822488,0.1399076639183564,0.28182693193702146,2.354087355027476,T
-CN(C(=S)SSC(=S)N(C)C)C,1.3227318854000822,1.3202996191280358,-0.3672268270783263,3.012690597878491,T
-CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.324435650388782,0.596057844345424,0.9326222021762092,1.7162490986013548,T
-N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.341365706712129,1.8215698600522623,,,T
-S=C1NCCN1,1.34157008240595,2.611330536023378,,,T
-COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.341950696551457,0.2627675885591969,-0.3788955223929369,3.0627969154958508,T
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3422612151417739,1.1715755542485882,0.059560775114761544,2.624961655168786,F
-Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.3446291023957206,0.6903704997330997,0.0856422020101062,2.603616002781335,T
-CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,1.345446042594121,1.6420651529995463,,,T
-COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.3454715129783923,1.0796261914480385,0.045248309038367074,2.6456947169184177,T
-OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.347259600148993,-0.2923668466362255,-0.47333219601831256,3.1678513963162986,T
-[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.3477391807557222,1.0114633380715627,0.24104280059481753,2.454435560916627,T
-N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3484981708712216,1.8250684064715574,0.5836153880399524,2.1133809537024906,F
-CNC(=O)Oc1cc(C)cc(c1C)C,1.3501386972151477,0.5137821153320272,0.23812108210715133,2.462156312323144,T
-CCNc1nc(NC(C)C)nc(n1)Cl,1.3547299266077777,1.1473611962004826,0.6562557569176694,2.053204096297886,F
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.3593514898164043,1.6308806632155042,0.09636575405078851,2.62233722558202,T
-COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.3626637807370368,0.9758017677931314,0.49245162052364977,2.2328759409504237,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.363642577078404,1.2211327542550814,0.35565218928425035,2.371632964872558,F
-CNC(=O)ON=C(C(=O)N(C)C)SC,1.3650313532572707,1.6507613373118732,-0.2877293060614905,3.017792012576032,T
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.3661638595321612,1.0174100489993485,0.45235493015759753,2.2799727889067247,T
-OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.3700661502138063,1.550259406220714,-0.190574223157165,2.9307065235847776,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.3720695295195757,1.5738792912533845,0.6212725864177974,2.122866472621354,F
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3754671185859446,0.8951787961648487,0.26149675214629675,2.4894374850255927,F
-Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,,T
-Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,,T
-CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.3829378013271085,1.4462747066967268,,,T
-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3845865683646084,1.549581519063189,0.7714683006440143,1.9977048360852026,F
-CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.385839105778455,1.0653500770992892,,,T
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3883360769811892,0.8442020296654076,1.1567475586207778,1.6199245953416006,F
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.3889313076921355,1.750413334955077,-0.6948612293998797,3.4727238447841504,T
-CNC(=O)Oc1ccccc1OC(C)C,1.3940773504139936,0.6305406884193396,0.10065103730225355,2.6875036635257334,T
-CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.4023042366254943,1.825126471112583,0.5839806279379554,2.2206278453130333,T
-Oc1ccc(cc1Cl)C(C)(C)C,1.4121937831789009,-0.06807448990764815,0.05752944464051302,2.7668581217172887,T
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.4237162949891775,1.2716218656999372,,,T
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.432107954835368,1.7450328710979002,-0.39949461749948845,3.2637105271702245,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.4421351230871007,1.876475019057268,0.4580735928591597,2.4261966533150416,T
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4453284791168886,1.6922125433461526,0.43454793480949117,2.456109023424286,F
-CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4490313019657983,0.5227050622218726,0.8671685270937352,2.0308940768378614,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.4490390464970837,1.5561583389288367,0.7352968908324545,2.162781202161713,F
-N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.459479070701539,1.1046327112266383,0.3516558264115599,2.567302314991518,T
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.4612083984869066,2.1597809534601558,0.6909781198965774,2.231438677077236,F
-CCCN(C(=O)SCc1ccccc1)CCC,1.4613317213177317,2.03861687869583,0.5455747532863391,2.377088689349124,T
-CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4631725933182014,1.4674749278877894,,,T
-CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.4814487097541158,1.302657301989526,0.4611232080739689,2.5017742114342627,T
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.4837488283666957,1.1449627881453102,0.25979980789932067,2.707697848834071,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5034254376374248,0.8323812299293085,0.7263047034905764,2.280546171784273,F
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.508455023314137,2.1221450940410347,-0.3873181437358437,3.4042281903641176,T
-CNC(=O)ON=CC(SC)(C)C,1.508671416144349,3.279352906359489,1.0943976768093868,1.9229451554793113,T
-CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.5132929819371366,1.2735988378970775,0.5418239827189205,2.4847619811553527,T
-O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.5209218968983802,1.187507779053734,0.3689282156240792,2.672915578172681,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.5272433143750486,1.225205758260884,1.174958351827341,1.8795282769227561,F
-O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.5296762804812354,1.598814644976232,0.25966462474716034,2.79968793621531,F
-COC(=O)Nc1nc2c([nH]1)cccc2,1.5381556573189707,0.14495892528589976,0.2089666386398492,2.8673446759980923,F
-CON(C(=O)Nc1ccc(cc1)Cl)C,1.545644931889712,2.0307005985741227,0.5399236740412849,2.5513661897381392,F
-Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5622919602368106,1.5590909179347823,,,T
-CN(C(=O)Nc1ccc(cc1)Cl)C,1.5740790769674324,0.2011767757795997,0.3007193646659856,2.847438789268879,T
-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5867895803152774,2.2845565889047834,0.8659451336768269,2.307634026953728,F
-[S]C(=S)NCCNC(=S)S[Mn],1.5873651259873895,0.597669823868334,1.1829855492271981,1.991744702747581,F
-CCSC(=O)N(CC(C)C)CC(C)C,1.592847086825267,0.33720440522271905,0.14249136233367787,3.0432028113168563,T
-CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.6042608292025762,1.3926307718235211,,,T
-CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.6100269289170634,1.549581519063189,1.0939460942807688,2.126107763553358,F
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.611070081756308,2.309954619710552,0.8676900203847939,2.354450143127822,F
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.616018927130416,3.558351987474352,0.5194935558586364,2.7125442984021957,T
-CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.623422991571652,1.4025399993727952,0.3354667397035842,2.91137924343972,T
-c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6272726716846713,1.7379002714577032,,,T
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.6298407164228201,0.3241850105488455,-0.017911425915899226,3.2775928587615395,T
-CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6395245122299154,1.6042019938366077,0.7281642318578252,2.5508847926020053,F
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.6402776625437907,1.3639034458432429,,,T
-[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.6473166785089308,1.5566118285721733,-0.14202039009540446,3.436653747113266,T
-Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6645565214229054,1.0357262236334814,0.6620585277059081,2.6670545151399025,F
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.6676911600448125,2.7014962455330385,0.6695741765550056,2.6658081435346195,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.6873850538685804,2.303556236861001,0.6129123022656104,2.7618578054715504,T
-Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,1.688201927013009,1.425436324184721,-0.17211237644114363,3.548516230467162,T
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.701903276892398,2.0557292560677216,0.27688401294970877,3.1269225408350874,T
-CCCN(C(=O)SCC)CCC,1.7115469750830319,1.1011057762548884,0.7149602608927461,2.7081336892733177,T
-CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7234267827506646,1.182467683028378,0.8516830597094538,2.5951705057918755,F
-CON(C(=O)Nc1ccc(cc1)Br)C,1.7361221399771722,1.5797464954135645,0.48858875697210546,2.983655522982239,F
-C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.7379002714577032,1.6960699357246314,,,T
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,1.7485279268247795,2.305860052357369,0.5101270263701789,2.98692882727938,T
-Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.7493954654385204,1.4703900101310987,1.0083818315366868,2.4904090993403543,T
-CSCC(=NOC(=O)NC)C(C)(C)C,1.755762332169698,1.5609358621389502,0.603698062296858,2.907826602042538,T
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7720590706684491,1.6004820295651263,0.9793326711352219,2.5647854702016764,F
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.7768440966801184,2.1159129945213895,1.3531357810711007,2.2005524122891362,T
-CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.7890488018247308,1.7106563548813654,,,T
-Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.8141783662766509,1.7796314025521536,0.8426324246181899,2.7857243079351117,T
-Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.8227139070511844,1.0855457707987952,0.0861605331578712,3.5592672809444976,T
-CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.850102257682571,2.3796869305976593,0.512625738130547,3.187578777234595,F
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8555566868534017,1.9591604053146598,1.5839589582456395,2.1271544154611637,F
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.8559243329229886,2.2700099715097792,0.05881823930454977,3.6530304265414273,T
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.858513576645237,1.7998885403761986,1.2537909308045234,2.4632362224859508,T
-CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.878840822437798,0.816844084565987,0.5314101394046684,3.2262715054709274,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.8809645899333614,2.138294674164148,0.7602281257172119,3.001701054149511,F
-CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.9013788536280962,2.3796869305976593,0.49592738514230317,3.306830322113889,F
-Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9037592480457115,2.100015437450609,0.9270438372606015,2.8804746588308214,T
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.915794302548215,2.3820356307764845,0.8812925284682498,2.95029607662818,T
-O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9230464725079304,1.8510890068906436,1.6488910332640343,2.1972019117518267,F
-COP(=O)(OC=C(Cl)Cl)OC,1.9311705700920128,1.997268865188937,0.33214799996081124,3.530193140223214,T
-CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.9347532851388882,1.895001050700366,,,T
-COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.963422635542753,0.8082696066371436,0.40317005228045777,3.5236752188050486,T
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,2.0104006258318075,2.016567677914724,0.9380693453660705,3.0827319062975445,T
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diff --git a/data/training_log10-cv-0.id b/data/training_log10-cv-0.id
deleted file mode 100644
index 0b25342..0000000
--- a/data/training_log10-cv-0.id
+++ /dev/null
@@ -1 +0,0 @@
-58a46607a8ae8b702e1b72c8
diff --git a/data/training_log10-cv-1.csv b/data/training_log10-cv-1.csv
deleted file mode 100644
index 83a6e67..0000000
--- a/data/training_log10-cv-1.csv
+++ /dev/null
@@ -1,478 +0,0 @@
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-COC(=O)c1ccccc1O,-0.05969805089104759,-0.3740330955456876,-1.9086325016114016,1.7892363998293064,T
-c1ccc(cc1)Nc1ccccc1,-0.05641741451989554,0.7838147697594608,-1.384475607260682,1.2716407782208912,T
-NCCNc1cccc2c1cccc2,-0.050724031483985146,0.37248052866231735,-1.6916832521586613,1.590235189190691,T
-CCOc1ccc(cc1N)NC(=O)C,-0.04685324075790389,-0.7854010249923875,-1.5485357148450791,1.4548292333292714,T
-COC(=O)c1ccccc1C(=O)OC,-0.035805773907654236,-1.0128372247051722,-1.6934392333320085,1.6218276855167,T
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-CCCOC(=O)NCCCN(C)C,-0.003936522105263074,-0.557735717818272,,,T
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-N=C(NC(=N)N)NCCc1ccccc1,0.00565418829316897,0.4489771869661306,-1.2591226140984748,1.2704309906848126,T
-Oc1ccc(c(c1)C)C,0.01025870404630839,0.9408153823686288,-1.839577320978352,1.8600947290709688,T
-ClCC[N](C)(C)C,0.036786298561930234,-0.3507905474264569,-0.2958397667673087,0.36941236389116916,F
-Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.0698289538854612,0.6485515770908835,-1.3490714711326404,1.488729378903563,T
-COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.08755072620673124,1.8865580460346785,-1.204172682465142,1.3792741348786044,T
-CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.10046129700095582,1.3372138456888123,-2.064752002048179,2.265674596050091,T
-OC(=O)c1ccccc1N,0.10724937292685584,-1.3023309286843994,-1.4291123123527432,1.6436110582064547,T
-Clc1cccc(c1)c1ccccc1,0.12586233831044724,1.6736026866528875,-1.4597118235621647,1.711436500183059,T
-COc1c(Cl)ccc(c1C(=O)O)Cl,0.13450708074095677,0.28377121583005716,-1.2962065878103521,1.5652207492922656,T
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.14495892528589976,0.9198156615350678,,,T
-COc1ccc(cc1)N,0.1461023388976775,-0.5853366276411315,-1.2439199292809866,1.5361246070763415,T
-CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.15216916046236786,0.6289117435565361,-0.8374668898422662,1.141805210767002,T
-Nc1ccc(cc1)O,0.17150510881763908,-0.7983951029360405,-1.1505151039374524,1.4935253215727307,T
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.1801406680614787,-0.4402319362267889,-0.6382052031527424,0.9984865392756997,T
-Clc1cc(N)c(c(n1)C(=O)O)Cl,0.1890018894346236,-0.6840010770259624,-0.45129868812091467,0.8293024669901619,F
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-O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.19092027134352724,-0.14983469671578495,,,T
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-CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.22438227140350767,0.9296503667570981,,,T
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.24126998935825866,-0.07114529045108281,-0.6248999407771312,1.1074399194936486,T
-Cc1cccc(c1O)C,0.25340705877685,1.3087946941073485,-1.0886003643973234,1.5954144819510234,T
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-O=N(=O)c1cccc2c1cccc2,0.2750009607409087,0.020984577481043508,-1.0080759319232122,1.5580778534050297,T
-Oc1ccccc1c1ccccc1,0.28057859976393495,-0.4941128329258674,-1.0764895100701488,1.6376467095980187,T
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-C[N+]1(C)CCCCC1.[Cl-],0.2842458507307796,-0.45648377111502847,-0.42787887374999606,0.9963705752115553,T
-COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.28660640437360474,0.12325116643447916,-1.0499295682410483,1.6231423769882578,T
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-Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.32316327875796713,-0.49516954484866715,-2.5846796415936493,3.2310061991095833,T
-OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.3283524312332493,1.130222820427892,-0.7342303464270208,1.3909352088935194,T
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-Nc1ccc(c(c1)N(=O)=O)N,0.4745983256283642,0.24556756610630756,-1.1440612072329168,2.093257858489645,T
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-CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.4774576284452489,1.1405974821668619,,,T
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-ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,,,T
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-CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.5949126228338617,0.8090077671685814,,,T
-c1scc(n1)c1nc2c([nH]1)cccc2,0.5986224387028536,0.8266097485348047,-0.9506516171816943,2.1478964945874015,T
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-CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.6070879284481314,0.9910514773227314,,,T
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-Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.6352308424195907,2.992124256232415,-0.605115568970785,1.8755772538099664,T
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-COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.6563485984734936,1.2508978152709322,-0.8777134165592257,2.190410613506213,F
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-COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.6689771743220649,0.8115777853641719,-0.13322331512733487,1.4711776637714649,T
-CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,,,T
-COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.6834350702429716,0.4417235394286475,-1.750445833655502,3.1173159741414453,T
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-c1ccc(cc1)c1ccccc1,0.6885812174010407,-0.2098365950696554,-0.30109836874842055,1.678260803550502,T
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-ClCC#CCOC(=O)Nc1cccc(c1)Cl,0.6965783130417343,-0.24142195171199538,-0.9445122054539227,2.3376688315373912,T
-Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.7000747900250127,0.8012879425395989,-1.1105652279873297,2.510714808037355,T
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-Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.7068427051358388,2.379457960150401,-0.35683269371534276,1.7705181039870204,T
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7080734623592619,0.6990959232648295,-0.29200216242288635,1.7081490871414102,F
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-Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.7287063645194414,0.6216929651431873,0.11749090850189703,1.3399218205369858,T
-CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.7334405141564707,2.4456562348692845,-0.4174501015294193,1.8843311298423608,T
-Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.7377442730616707,0.18978765094763042,-0.895613924302508,2.3711024704258494,T
-CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.7380929126154663,1.138298355243177,-0.03885503948349711,1.5150408647144298,T
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-Cc1cc(C)nc(n1)Nc1ccccc1,0.8034018465246969,-0.04497070529276922,0.6152291368976534,0.9915745561517405,T
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-[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.8232525657898726,1.3505969838253369,-0.07766014165826607,1.7241652732380113,T
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-C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.9136254316800735,1.212185432936977,-0.13760632476604828,1.9648571881261954,T
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-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.9366076010181978,1.4237162949891773,0.010429639831289639,1.8627855622051062,F
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-S=C1NCCNC(=S)S[Mn+2]S1,0.9449635571945728,0.9643301653483193,-0.49865957483857326,2.388586689227719,T
-Cc1ccc(c2c1cccc2)C,0.951087388959903,0.7623808700538108,0.014755172674581596,1.8874196052452243,T
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-C1CCN2C(C1)C1CCCCN1CC2,0.9549390482941558,2.528856738159874,-0.24064337306429961,2.1505214696526114,T
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.9558702409918963,2.0980543258392204,-0.4049512468150459,2.3166917287988387,T
-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.9592618090034598,2.0552459785864565,-0.13645383756212814,2.054977455569048,T
-N#Cc1c(Cl)cccc1Cl,0.9592919799618277,1.7840159290380728,-0.6670675477735267,2.585651507697182,T
-CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.9622085793055148,0.9654517529015312,0.07134563130962801,1.8530715273014016,F
-CC(NC(=S)[S])CNC(=S)S[Zn],0.9660665154415017,1.7630850363724944,0.1495083714428751,1.7826246594401283,T
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.9664819031399828,0.19703481698704578,,,T
-COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.9709415467036704,0.26235420943811166,-0.6421416405574552,2.584024733964796,T
-C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9716588297401131,1.0914292030286552,0.016757074715299414,1.9265605847649268,F
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-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9899607659072783,0.36853593732630685,-0.30137753082626084,2.2812990626408176,F
-Nc1cnn(c(=O)c1Cl)c1ccccc1,0.9910514773227314,0.6070879284481314,,,T
-N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.9916577430452509,0.40346887816639565,-0.07356841313366713,2.056883899224169,T
-OCCNc1ccc(cc1OCCO)N(=O)=O,0.9969900009665856,0.024388995821753138,,,T
-Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.9997108588823126,2.080976620995296,-0.02414897920581216,2.0235706969704372,T
-Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.0019944634132785,-0.18500355649180514,,,T
-C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.0042220597779918,1.4329265583997897,,,T
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.0045463184433219,1.1310207139253916,-0.14091741685416004,2.150010053740804,T
-COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,1.0101475443256782,1.044780686600013,,,T
-NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.0112573751784797,1.2721660588211523,0.7274483816165838,1.2950663687403756,T
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-COc1cc(Cl)c(cc1Cl)OC,1.0211558166018706,0.21917163032699746,-0.2546968726862975,2.2970085058900387,T
-CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,1.0213106363163698,1.558351987474352,-0.34882693465063164,2.3914482072833714,T
-O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,1.0354664306790353,1.6278800180616648,-0.19384395295676815,2.264776814314839,T
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-[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.0489094019233633,1.1772175409292547,,,T
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.0509908397970795,2.170831362029858,-0.436578303016512,2.5385599826106713,T
-NC(=N)NCCCCCCCCNC(=N)N,1.052259641428786,1.0914077611524307,0.49723337006013124,1.6072859127974406,F
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.0598101121895473,1.5947226210669956,0.3140389134150555,1.805581310964039,F
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-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.069844135049358,1.5468761176844468,,,T
-N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.0709818565490066,2.0047071116780755,,,T
-CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.0717378816152987,0.8165675546114508,-0.41514109358664353,2.558616856817241,T
-CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.0723843759374552,1.147770930510307,-0.373555601811707,2.5183243536866176,T
-CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.0746961791302738,0.22438227140350767,-0.20282746703915366,2.3522198252997013,T
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.0767695870347131,1.5534473004973242,0.13706708795250466,2.016472086116922,T
-Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.077924058993952,1.4555533513757934,0.4660190575726363,1.689829060415268,T
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0826880694773715,1.0730045445647032,0.27009092331455353,1.8952852156401896,T
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.0851230122786584,1.5497336697290072,0.2659918086588239,1.9042542158984928,F
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-CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.100025183351374,1.3858391057784551,,,T
-Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,1.1021141157443992,1.4216129602890024,-0.3988841681791757,2.603112399667974,T
-O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.1029528485175377,0.12242134816022694,0.12589330222393502,2.08001239481114,T
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.1029842205290856,1.4662426584017179,0.23795667521564823,1.968011765842523,T
-CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1038972222881505,0.835290336460121,0.7781675712690236,1.4296268733072774,T
-Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,1.1090627327383047,0.8145428425980741,0.11525408148630345,2.1028713839903057,T
-CNC(=O)O/N=C(\SC)/C,1.1113977435728564,0.9267583523880014,0.6656634024822515,1.5571320846634613,F
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.1121705178975365,1.3989182722159768,0.17409562898350028,2.0502454068115727,T
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.1126499976079394,0.8215974362153047,0.08335119654074119,2.1419487986751378,T
-NC(=N)NCCCCCCCCCCCCOC(=O)C,1.112792140005187,0.9931062920520995,0.6837626681300687,1.5418216118803052,T
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.114862941322561,1.276895587301321,-0.37515155583576454,2.6048774384808864,T
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.1338710499353188,0.8951787961648487,-0.0603504411180964,2.328092540988734,F
-CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.1527046431801813,1.7295132231018862,0.44932620271001733,1.8560830836503452,T
-CNC(=O)ON=C(SC)C,1.1540238166839845,1.0595589658676712,0.5880912950674221,1.719956338300547,F
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,1.1602886545563902,0.8409745087750948,0.10277386801820332,2.217803441094577,F
-CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.1609505654677665,0.6579046622102105,0.14392592883286937,2.1779752021026635,T
-OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.1613628036694652,0.19339272766191082,0.40610171578033294,1.9166238915585976,T
-NC(=O)c1c(Cl)cccc1Cl,1.1620958604985312,1.0332999123599014,-0.2340869095618321,2.5582786305588945,T
-O=C(Nc1cnns1)Nc1ccccc1,1.1647478863062475,0.8657910070679165,0.17024690287047095,2.159248869742024,T
-CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.1649961134920308,0.28374617410396336,,,T
-CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1660092245480316,1.2267915364902278,0.3848161814363342,1.947202267659729,F
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1670081246523443,0.3390107151296022,0.08568890870213774,2.248327340602551,T
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1682574555959913,0.926061809364747,-0.0928057693572617,2.429320680549244,T
-OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1688052296398908,1.4073569873961393,-0.5345228213777837,2.8721332806575655,T
-CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1770490770015483,1.2473140302104877,-0.3262626755610485,2.680360829564145,T
-O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.1778376147184715,0.4254131908061819,-0.05084591673153427,2.406521146168477,T
-CNC(=O)Oc1cc(C)c(c(c1)C)C,1.1779833780860571,1.286098038116031,-0.5048425816136548,2.860809337785769,F
-ClCC(=O)N(c1ccccc1)C(C)C,1.1810765655255622,0.9639702693434566,0.07423266221090241,2.287920468840222,T
-OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.1841122944070768,1.4266525603430633,0.0850060366070493,2.2832185522071042,T
-Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.191856528193535,1.1201303088977508,0.36616402135689796,2.017549035030172,T
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1943956010363483,1.1745924772260374,0.1630092266515939,2.2257819754211026,T
-N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.1961318672460362,1.8250684064715574,0.5948499828526869,1.7974137516393855,F
-COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.1995020183201524,-0.3621619134969115,0.6448873474058288,1.754116689234476,T
-OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.2020510049711646,1.3763449924968219,0.3170699162639308,2.087032093678398,T
-CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.2026099613693444,1.4910530201781254,0.38617952807604183,2.019040394662647,F
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.2046567083253192,2.138294674164148,0.1943772740681453,2.214936142582493,F
-Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.208298422140969,0.6903704997330997,-0.2741427903159781,2.690739634597916,T
-OC(=O)COc1ccc(cc1Cl)Cl,1.2094585817703143,0.5520671344078197,0.05786931135561568,2.361047852185013,F
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.21042690349154,1.0360328271872385,0.24535577472254855,2.1754980322605313,T
-CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.2161039898736767,0.7637598179628551,0.2002403034860647,2.231967676261289,T
-CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.2281387191960977,1.5762300113736614,1.20060061053812,1.2556768278540755,F
-CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2290551674289734,2.170818490231342,0.5526398865027078,1.905470448355239,F
-CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.2327312252515152,1.2841971462426878,-0.12310809840395054,2.588570548906981,T
-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.23566764136234,0.3629004385826259,0.8522651655430944,1.6190701171815856,T
-CNC(=O)ON=CC(SC)(C)C,1.2550360934091178,3.279352906359489,0.9475664539882744,1.5625057328299612,T
-CSCC(=NOC(=O)NC)C(C)(C)C,1.2572005749894548,1.5609358621389502,0.9155216676476756,1.598879482331234,T
-CN(C(=O)Nc1ccc(cc1)Cl)C,1.2582207994906025,0.2011767757795997,-0.2984572830929564,2.8148988820741616,T
-CNC(=O)Oc1cccc(c1)N=CN(C)C,1.2601783335079046,1.2479822997809782,0.019571999687918007,2.500784667327891,T
-OC(=O)C(Oc1cccc(c1)Cl)C,1.2618965175984633,0.30236968685337956,0.22604368871089053,2.297749346486036,F
-CCCN(C(=O)SCc1ccccc1)CCC,1.2631574191612907,2.03861687869583,0.22784915709144804,2.298465681231133,T
-CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.2703827797125486,0.596057844345424,0.4017771096029036,2.1389884498221936,T
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2722593193305378,1.0174100489993485,0.5230333887406285,2.021485249920447,T
-O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.2738014300381526,1.0248666645919495,-0.3194478102514928,2.867050670327798,T
-Clc1ccccc1,1.273829538570302,-0.027797943350299427,-0.27022127493525194,2.817880352075856,T
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.278775222827862,1.6308806632155042,-0.29392052674583447,2.8514709724015583,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.27948027173574,1.2211327542550814,0.6440465470619947,1.9149139964094855,F
-COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.2798762471959901,0.2627675885591969,-0.5651766811383006,3.124929175530281,T
-CCSC(=O)N1CCCCCC1,1.2800549432398853,1.5367491723403042,-0.8151861404647207,3.3752960269444916,T
-CCN(C(=O)SCC)C1CCCCC1,1.2811733149672495,1.8560488835760365,-0.003913306991630172,2.566259936926129,T
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.2967264196382078,0.1399076639183564,0.3066321356656124,2.286820703610803,T
-O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.2989841431233673,1.5695540488911521,0.23894186165533382,2.3590264245914008,T
-CN(C(=S)SSC(=S)N(C)C)C,1.3029150772609548,1.3202996191280358,-0.3547430126883795,2.9605731672102893,T
-CCSC(=O)N(CC(C)C)CC(C)C,1.313795747317936,0.33720440522271905,0.11022305716809888,2.5173684374677734,F
-Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.3191749236564025,1.896880746454286,0.22790221957391443,2.4104476277388907,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.3216494490394073,1.876475019057268,0.3411398037466101,2.3021590943322043,T
-CCCN(C(=O)SCC)CCC,1.3316020537979132,1.1011057762548884,-1.4205173862660152,4.083721493861842,T
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.333264389001443,1.1715755542485882,0.30273094754532415,2.363797830457562,F
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.3356624496273612,1.750413334955077,-0.7111068070845956,3.382431706339318,T
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.3372149354217406,1.2174242750644266,0.01890895966935413,2.6555209111741274,T
-N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.341365706712129,1.8215698600522623,,,T
-S=C1NCCN1,1.34157008240595,2.611330536023378,,,T
-CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,1.345446042594121,1.6420651529995463,,,T
-CNC(=O)Oc1cc(C)cc(c1C)C,1.3466155555506996,0.5137821153320272,0.213173047120659,2.4800580639807404,T
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3490626157317906,1.764850463526756,0.3993220908136319,2.2988031406499494,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.3509121513917643,1.5561583389288367,0.6991713699211878,2.002652932862341,F
-CCNc1nc(NC(C)C)nc(n1)Cl,1.3538117025863872,1.1473611962004826,0.6016898898972765,2.105933515275498,F
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.363355296773234,1.9272355789492495,0.4517142020561258,2.274996391490342,T
-COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.3637848615543258,3.2319615946008633,0.07258525266157467,2.6549844704470766,T
-CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.3639017282855748,0.9654517529015312,-0.10052734921642803,2.8283308057875773,T
-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3685278897258155,1.549581519063189,0.8441163357963815,1.8929394436552496,F
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.3732433516930311,2.1221450940410347,-0.29734572771621925,3.0438324311022815,T
-Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,,T
-Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,,T
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3785650510404346,0.8442020296654076,1.1159418423064202,1.641188259774449,F
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3787441703682592,1.6922125433461526,0.08925511026049393,2.668233230476025,F
-O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.380057681275478,1.187507779053734,0.32211203241967135,2.4380033301312842,T
-CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.3829378013271085,1.4462747066967268,,,T
-CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.385839105778455,1.0653500770992892,,,T
-CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,1.3858391057784551,1.1560388165278184,,,T
-OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.3982248485462654,-0.2923668466362255,-0.30038223380721263,3.0968319308997434,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.402550866624028,1.5738792912533845,0.6340780487722517,2.1710236844758044,F
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.4055237516110035,0.446231021019864,0.07594336385246159,2.7351041393695454,F
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.431586431146817,2.1597809534601558,0.3588135750220094,2.5043592872716243,F
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.4326132062166568,1.7450328710979002,-0.33328216896683704,3.1985085814001506,T
-Oc1ccc(cc1Cl)C(C)(C)C,1.4366886445144822,-0.06807448990764815,0.286633338124366,2.5867439509045984,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.449988220676582,2.3457079184197034,0.5494251328204063,2.350551308532758,F
-OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4510606393043293,1.550259406220714,-0.33890653409894167,3.2410278127076,T
-CNC(=O)Oc1ccccc1OC(C)C,1.4575298912912729,0.6305406884193396,-0.05707671255115465,2.9721364951337,T
-CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4620039855912044,0.5227050622218726,0.9665974080122757,1.957410563170133,T
-CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4631725933182014,1.4674749278877894,,,T
-CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.4754663293193255,1.825126471112583,0.6608739111388502,2.290058747499801,T
-Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.4766185534363163,1.7796314025521536,0.5989985281473377,2.354238578725295,T
-Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.484208828122196,2.0392344018800066,0.694039562933102,2.27437809331129,T
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.4921449944625174,1.3639034458432429,-1.209165792143244,4.193455781068279,T
-CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.4947226357231929,1.895001050700366,-1.39537676440935,4.384822035855736,T
-CNC(=O)ON=C(C(=O)N(C)C)SC,1.5007474365352325,1.6507613373118732,-0.14020929060635723,3.141704163676822,T
-[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.5020265313166423,1.0114633380715627,,,T
-CCNc1nc(NCC)nc(n1)Cl,1.5058622250285425,1.5929887382061456,0.4043511201122907,2.607373329944794,F
-CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.5105114118801124,1.6042019938366077,0.13246600041447265,2.888556823345752,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.5170518172644891,2.7014962455330385,0.44754293275853696,2.5865607017704413,T
-CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.5179908022488118,1.2735988378970775,0.6618376139646898,2.374143990532934,T
-CON(C(=O)Nc1ccc(cc1)Cl)C,1.5334891249201694,2.0307005985741227,0.45387360258519016,2.613104647255149,F
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.5498961257214008,1.1449627881453102,0.30525321047442744,2.794539040968374,T
-O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.554972547592156,1.598814644976232,0.360323073969369,2.749622021214943,F
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.5562130153196212,1.225205758260884,1.0896531732766148,2.0227728573626274,F
-COC(=O)Nc1nc2c([nH]1)cccc2,1.5615394691404836,0.14495892528589976,0.1260265272471699,2.9970524110337973,F
-Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5622919602368106,1.5590909179347823,,,T
-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5814839119711888,2.2845565889047834,0.8565814831482225,2.306386340794155,F
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5938373699744959,0.8323812299293085,0.8720291625801707,2.315645577368821,F
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.5998031403980155,2.309954619710552,0.8375085423166332,2.362097738479398,F
-CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.6042608292025762,1.3926307718235211,,,T
-[S]C(=S)NCCNC(=S)S[Mn],1.6129393852453136,0.597669823868334,1.1293507810045167,2.0965279894861104,F
-CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.6138493922284476,1.4025399993727952,0.2561728919355133,2.971525892521382,T
-CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.6167544222317547,1.549581519063189,1.1071905315072859,2.1263183129562235,F
-CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.6241001294944115,0.816844084565987,,,T
-c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6272726716846713,1.7379002714577032,,,T
-CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.6324948478999886,1.302657301989526,1.0259309109805832,2.239058784819394,T
-[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.6384984755122651,1.5566118285721733,0.11461700915099438,3.162379941873536,T
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.6412606221990138,0.3241850105488455,-0.17707645684755335,3.459597701245581,T
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.6617221957108526,3.558351987474352,0.748016644730458,2.575427746691247,T
-Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6656854544898052,1.0357262236334814,0.5376643162478685,2.793706592731742,F
-N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.6676038801252722,0.2957207588154646,1.2580580184096288,2.0771497418409153,T
-COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.6857536249747298,0.9758017677931314,0.8070232170823327,2.564484032867127,T
-N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.69830669127486,1.1046327112266383,,,T
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diff --git a/data/training_log10-cv-1.id b/data/training_log10-cv-1.id
deleted file mode 100644
index 50b3b35..0000000
--- a/data/training_log10-cv-1.id
+++ /dev/null
@@ -1 +0,0 @@
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diff --git a/data/training_log10-cv-2.csv b/data/training_log10-cv-2.csv
deleted file mode 100644
index 46e9b35..0000000
--- a/data/training_log10-cv-2.csv
+++ /dev/null
@@ -1,478 +0,0 @@
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-C1CCN2C(C1)C1CCCCN1CC2,0.6667450878364007,2.528856738159874,-0.464025521535145,1.7975156972079465,T
-CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.6709991571148688,1.2405588028663024,,,T
-COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.6768132685926479,0.8115777853641719,-0.00784772573382364,1.3614742629191194,T
-CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,,,T
-ClCC#CCOC(=O)Nc1cccc(c1)Cl,0.6811769191391861,-0.24142195171199538,-0.7905899352206105,2.1529437734989827,T
-Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.6822106242386506,2.992124256232415,-0.5911170523809214,1.9555383008582226,T
-COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.6857893525115413,1.2066217621691122,-0.5602188797126815,1.931797584735764,T
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.7056198788127626,2.2516879065790425,-0.7404124126923408,2.151652170317866,T
-COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.7106133507605633,0.4417235394286475,-1.5103496084513366,2.931576309972463,T
-Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.7186891394386332,0.18978765094763042,-1.0165809847325646,2.453959263609831,T
-COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.7187357564144948,0.6502369560120504,0.07767121473530281,1.359800298093687,T
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.7277017971107221,1.0440453166077193,0.1313164608641627,1.3240871333572817,F
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7290324097773265,0.6687866205177715,-0.321230257568451,1.7792950771231042,F
-CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.7361943468595109,1.138298355243177,-0.1672269683808839,1.6396156620999056,T
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7422999441462453,0.6990959232648295,-0.1580906748729186,1.6426905631654094,F
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-CON(C(=O)Nc1ccc(cc1)Br)C,0.7678993348825331,1.5797464954135645,-0.41469039505462546,1.9504890648196918,T
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.7709400971920648,1.204123085861569,-0.22449664684307147,1.766376841227201,F
-CCc1ccccc1,0.7724010680406048,-0.5112953603900519,-0.26210499772951046,1.80690713381072,T
-[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.7775318059350346,1.2044119266519366,-0.11910531170048788,1.674168923570557,T
-CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7801853694855875,0.23355225509997868,-1.0186048157594025,2.5789755547305777,T
-Nc1nc(NC2CC2)nc(n1)N,0.7822781884573954,0.535979488431033,0.05733572834669132,1.5072206485680995,T
-OC(=O)c1ccccc1N,0.7838147697594608,-1.3023309286843994,,,T
-CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.7846665683210166,0.794903952421516,-0.3938716885016367,1.9632048251436698,T
-CC(OC(=O)Nc1cccc(c1)Cl)C,0.7936724911514963,-0.36925297501043064,-0.7062593172654323,2.293604299568425,T
-CON(C(=O)Nc1ccc(cc1)Cl)C,0.8027061818015132,2.0307005985741227,-0.6036587948320916,2.209071158435118,T
-COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.8059112197575553,1.2508978152709322,-0.14592925438524573,1.7577516939003563,T
-Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.8132807687155307,2.083735603129189,-1.0404722320306736,2.667033769461735,T
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.8210380365547978,0.2448724686893053,-1.6338529896302931,3.2759290627398885,F
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.8219251428304394,1.1902114152572187,-0.2605992973596484,1.904449583020527,F
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-Clc1cccc(c1)c1ccccc1,0.8288548928284842,1.6736026866528875,-0.837363073777756,2.4950728594347247,T
-Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.8327989425376378,0.5180846348916255,-0.45087137744180483,2.1164692625170805,T
-O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.8408488487001681,1.1940711751182476,-0.10304914682178756,1.7847468442221237,T
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.8481735808923968,1.2174242750644266,,,T
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.8518098939855326,1.0375833065542488,-0.9754565169002857,2.679076304871351,T
-Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.8521921257738965,0.6216929651431873,0.23808823708160476,1.466296014466188,T
-ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.8561034328193775,0.40281883334761076,-0.46870034547104567,2.1809072111098007,F
-CC(NC(=S)[S])CNC(=S)S[Zn],0.8639487582007465,1.7630850363724944,-0.015830497817380107,1.7437280142188731,T
-Nc1ccc(cc1)Cl,0.8683235161759386,1.1682256940684133,-1.023490335956909,2.7601373683087864,T
-CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.8701786881443067,1.4258760926640153,-0.5462409882247145,2.2865983645133277,T
-CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,,T
-CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.874363981590502,1.0760827768868946,-1.485869212056512,3.234597175237516,F
-COCCN(c1c(C)cccc1C)C(=O)CCl,0.8745258987040796,0.21190236661970266,-0.19718450162137136,1.9462362990295305,T
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.8749681702915962,0.34459526699145665,0.020363176665808336,1.7295731639173841,F
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-OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.8767180742620019,0.8694411001359859,0.03030180372350677,1.723134344800497,T
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.8793138422124165,1.070034717984175,-0.023353086531849088,1.781980770956682,T
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.8801607345536885,1.750413334955077,-1.7441172640196219,3.504438733126999,T
-CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.8813361300031591,1.7930123052435918,-0.39815512734682523,2.1608273873531436,F
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-CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8838984086802901,1.253093479525902,0.470754131319263,1.2970426860413173,F
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-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.8909735589551232,0.3286512527182731,-0.04251842730034816,1.8244655452105945,F
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-ClCC(=O)N(c1ccccc1)C(C)C,0.9063661705885184,0.9639702693434566,-0.1760396384724363,1.9887719796494732,T
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.9114083792231951,1.5893745854018753,-0.6098719667896622,2.4326887252360523,F
-CCSC(=O)N1CCCCCC1,0.9134832027543345,1.5367491723403042,-0.1906498699895003,2.0176162754981695,F
-C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.9166218034560875,1.212185432936977,-0.373936150166838,2.207179757079013,T
-CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.929260163210205,1.558351987474352,-0.3009653715713524,2.1594856979917623,T
-Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.9408890766450009,1.1201303088977508,0.017020862964855832,1.864757290325146,T
-C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9411816387487856,0.8800878398672254,-0.2173424304801158,2.099705707977687,T
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.9459216403304105,1.5947226210669956,-0.34954033957110875,2.2413836202319297,T
-COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.9468952206744724,1.0796261914480385,-0.33841259093591824,2.232203032284863,T
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.9472796368643723,1.5497336697290072,0.3040415305999521,1.5905177431287925,F
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-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.9483223373109594,1.4237162949891773,-0.0973940141654629,1.9940386887873816,F
-c1coc(c1)c1nc2c([nH]1)cccc2,0.9487954587157078,0.9035418882825467,-0.7715116917751911,2.6691026092066066,T
-CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.9498858502454033,1.8152234217491505,0.3110528863106232,1.5887188141801833,T
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.9575425119244678,1.1649961134920308,0.01001980827481841,1.9050652155741172,T
-N#Cc1c(Cl)cccc1Cl,0.9629101613037012,1.7840159290380728,-0.561471011826961,2.4872913344343637,T
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.9664819031399828,0.19703481698704578,,,T
-Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.9667288471453226,1.9105187973125632,-0.2794535038793826,2.212911198170028,T
-[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.9766221339408359,1.3505969838253369,0.15962343558297665,1.793620832298695,T
-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.990713060737669,2.0552459785864565,-0.08076948707221476,2.062195608547553,T
-C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9908140233824726,1.0914292030286552,-0.26957548102700735,2.2512035277919527,F
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.9908476537529566,1.0730045445647032,0.13577209904201837,1.8459232084638948,T
-Nc1cnn(c(=O)c1Cl)c1ccccc1,0.9910514773227314,0.6070879284481314,,,T
-CNC(=S)S,0.9932792633048585,1.3967148564744987,-0.1891370369315878,2.175695563541305,T
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9933007986056632,0.36853593732630685,-0.10271719789835054,2.089318795109677,F
-Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.9936634683302392,1.5913361259361893,0.04293202450606215,1.9443949121544164,T
-OCCNc1ccc(cc1OCCO)N(=O)=O,0.9969900009665856,0.024388995821753138,,,T
-Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.0019944634132785,-0.18500355649180514,,,T
-C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.0042220597779918,1.4329265583997897,,,T
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.0078116699000883,2.0980543258392204,-0.40837733332796455,2.424000673128141,T
-CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,1.0100946592950921,0.9654517529015312,-0.1019992242706036,2.122188542860788,F
-CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.0112393906118908,0.22438227140350767,-0.670589282552325,2.6930680637761064,T
-NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.0123605137499778,1.2721660588211523,0.6731100396048053,1.3516109878951503,T
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.0192287339947126,1.9613055593086137,-0.08498836948679056,2.1234458374762157,T
-CNC(=O)Oc1cccc2c1OC(O2)(C)C,1.0222849709831079,2.4456562348692845,-0.17938957535818978,2.2239595173244053,T
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.0261119506448575,2.170831362029858,-0.3579652610514923,2.410189162341207,T
-O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.0284921165989322,0.12242134816022694,0.158464780576697,1.8985194526211675,T
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.032722273760158,1.1715755542485882,0.045094359072535894,2.02035018844778,T
-CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.0425162449543446,1.2580215857840296,0.5781271714491859,1.5069053184595034,T
-CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.044926429288004,0.1903762584868273,0.07160884504337428,2.018244013532634,T
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.0454079179399283,1.1310207139253916,-0.21052322797046497,2.3013390638503215,T
-CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.0489163826657786,1.7295132231018862,0.3758457476937349,1.7219870176378222,T
-COc1cc(Cl)c(cc1Cl)OC,1.0520992580835737,0.21917163032699746,-0.27702661162152653,2.381225127788674,T
-NC(=N)NCCCCCCCCNC(=N)N,1.0535587412179364,1.0914077611524307,0.545571580133343,1.5615459023025298,F
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.057098114738559,1.112916569666931,-0.6694429743923704,2.7836392038694884,F
-Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.0674303270363235,0.6903704997330997,-0.510352993084354,2.645213647157001,T
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.069844135049358,1.5468761176844468,,,T
-N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.071807656728622,0.40346887816639565,-0.2173453480374068,2.360960661494651,T
-ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0728586951463521,0.4823578716048226,-0.09267266192762436,2.2383900522203284,T
-OC(=O)c1ccc(cc1N)N(=O)=O,1.074185533908377,-0.8133274093241547,-0.640149473342756,2.78852054115951,T
-CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.0784129036096615,1.147770930510307,-0.22816908936922875,2.3849948965885517,T
-Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,1.082139647712642,1.4216129602890024,-0.48735618643138867,2.6516354818566725,T
-OC(=O)C(Oc1ccc(cc1C)Cl)C,1.0830453461665084,1.5913530743442346,-0.05286554973770219,2.218956242070719,F
-OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.083315125954971,1.4073569873961393,-0.45651423159470395,2.623144483504646,F
-COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,1.0889160208202462,0.26235420943811166,-0.41207117396800985,2.5899032156085022,T
-CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.100025183351374,1.3858391057784551,,,T
-CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,1.1006664144330307,1.9724057881737742,-0.20121111084738152,2.4025439397134427,T
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,1.10382711980906,0.5949126228338617,-0.16211382718483214,2.369768066802952,T
-CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1058981745771297,0.835290336460121,0.8438458690368947,1.3679504801173645,T
-N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.107994195705992,2.0047071116780755,0.926717193019899,1.289271198392085,T
-CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,1.1085269495291896,1.1560388165278184,-0.13278489450289732,2.3498387935612763,T
-NC(=N)NCCCCCCCCCCCCOC(=O)C,1.1100512435324745,0.9931062920520995,0.6480358119186933,1.5720666751462558,T
-Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1108623134232818,1.4555533513757934,-0.032141104039872026,2.2538657308864356,T
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.1111775377357132,1.3989182722159768,0.17504253103868483,2.0473125444327414,T
-O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,1.1135392287355987,1.6278800180616648,-0.06563877291740217,2.2927172303885994,T
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.1155274479137651,1.4662426584017179,0.3398156322703999,1.8912392635571305,T
-CNC(=O)O/N=C(\SC)/C,1.120826696113852,0.9267583523880014,0.6996783131342005,1.5419750790935036,F
-S=C1NCCNC(=S)S[Mn+2]S1,1.1218466467265809,0.9643301653483193,-0.01650265551830521,2.260195948971467,T
-OC(=O)COc1ccc(cc1C)Cl,1.1223150857064612,1.3619681642499644,-0.32731796439158334,2.5719481358045058,F
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,1.1234346310685845,0.7554012986711326,0.29738844384712226,1.9494808182900467,T
-CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.1255045131185748,1.2841971462426878,-0.10798814034026583,2.3589971665774154,T
-CCOC(=O)C1OC1(C)c1ccccc1,1.1310701568286194,0.0713276803117519,0.5819245377085509,1.680215775948688,T
-CNC(=O)ON=C(SC)C,1.13189559673138,1.0595589658676712,0.40893749954524605,1.854853693917514,F
-Cc1cc(C)nc(n1)Nc1ccccc1,1.1389837208982658,-0.04497070529276922,-0.6838776790887788,2.9618451208853105,T
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1406421160841467,0.3390107151296022,0.13218233793361467,2.1491018942346787,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.1421785635408257,2.3457079184197034,0.3952264840901609,1.8891306429914905,F
-CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.1422160176883542,1.2827069197448362,0.043739934065814,2.2406921013108945,T
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1428852673887482,1.1745924772260374,0.25085084125377666,2.0349196935237197,T
-COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.1446697086331323,0.2627675885591969,-0.46192515228715014,2.751264569553415,T
-CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1452166581134153,1.2473140302104877,-0.32614497466696823,2.616578290893799,T
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.147770930510307,1.5534473004973242,,,T
-O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.147770930510307,1.0248666645919495,,,T
-O=C(Nc1cnns1)Nc1ccccc1,1.1487923999164296,0.8657910070679165,-0.3214899207679338,2.6190747206007927,T
-CNC(=O)Oc1cccc(c1)N=CN(C)C,1.1510400956418398,1.2479822997809782,-0.08812561851435197,2.3902058097980317,T
-Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,1.1564648550338514,0.8145428425980741,0.32220603380851476,1.9907236762591882,T
-O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1574459810959898,1.5695540488911521,0.16448707155710274,2.150404890634877,T
-CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.1649961134920308,0.28374617410396336,,,T
-N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.165141216812822,0.2957207588154646,0.555758482528893,1.7745239510967508,T
-CN(C(=O)Nc1ccc(cc1)Cl)C,1.1729785813268614,0.2011767757795997,-0.21473509156940862,2.5606922542231314,T
-OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.1775024417157172,0.19339272766191082,0.3075540358228396,2.047450847608595,T
-COC(=O)Nc1nc2c([nH]1)cccc2,1.1780124225117325,0.14495892528589976,0.08098466834901341,2.2750401766744517,T
-COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.17848027105245,-0.3621619134969115,0.6007838622014553,1.7561766799034446,T
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.1799574636373318,1.276895587301321,-0.1540526605225776,2.513967587797241,T
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1823947378701407,0.926061809364747,-0.0824858292830859,2.4472753050233673,T
-CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,1.190749096630644,0.8929820522371902,0.32968074657147184,2.051817446689816,T
-O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.1928724885198185,0.4254131908061819,-0.04552049519553192,2.431265472235169,T
-OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.1959624768460477,1.3763449924968219,0.31587376317462845,2.0760511905174672,T
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,1.1961908338875291,0.8409745087750948,-0.1636609273444467,2.556042595119505,F
-CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1978651188475586,0.8165675546114508,0.030709017017369833,2.3650212206777477,T
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.2009009236414214,1.0360328271872385,0.2565160249081606,2.1452858223746825,T
-CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.2019595623707813,0.7637598179628551,0.012585943852964965,2.391333180888598,T
-CNC(=O)Oc1cc(C)cc(c1C)C,1.2059842461479244,0.5137821153320272,0.08252997566704834,2.3294385166288007,T
-CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2060189027994463,2.170818490231342,0.5867917059563704,1.8252460996425222,F
-CNC(=O)Oc1cccc2c1cccc2,1.20632950808274,0.5255214895917043,-0.3672440925742593,2.7799031087397394,T
-CCCN(C(=O)SCC)CCC,1.2077840655426617,1.1011057762548884,-0.620775041261336,3.036343172346659,F
-NC(=O)c1c(Cl)cccc1Cl,1.2160144696821051,1.0332999123599014,-0.3226124622799007,2.754641401644111,T
-CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.2168748590594263,1.4910530201781254,0.2621613770475777,2.171588341071275,F
-CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.2265618426109413,0.6579046622102105,0.2198176485679162,2.2333060366539663,T
-OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.2293469576594798,1.4266525603430633,0.002297048744094532,2.456396866574865,T
-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.2304445347589728,0.3629004385826259,0.7946152103840493,1.6662738591338964,T
-CNC(=O)Oc1cc(C)c(c(c1)C)C,1.2357888035926552,1.286098038116031,-0.023028568221472367,2.4946061754067825,F
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.2378105875022418,0.446231021019864,0.05476090661282074,2.420860268391663,F
-Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.2425284874784321,2.0392344018800066,0.40566350430016984,2.0793934706566946,T
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.2458588835126325,1.764850463526756,0.3426433538491116,2.1490744131761534,T
-OC(=O)C(Oc1cccc(c1)Cl)C,1.262221745295211,0.30236968685337956,0.2471346417975897,2.277308848792832,F
-Clc1ccccc1,1.2697156604267894,-0.027797943350299427,-0.26148760338504706,2.800918924238626,T
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2735839789783672,1.0174100489993485,0.4470562024165301,2.1001117555402042,T
-OC(=O)COc1ccc(cc1Cl)Cl,1.276419629380212,0.5520671344078197,0.2935143351765068,2.2593249235839172,F
-CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2764574286648336,1.825126471112583,0.4121067688169121,2.140808088512755,T
-CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.282192975967448,1.895001050700366,-1.7940122125038704,4.358398164438766,T
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.289301699080033,0.1399076639183564,0.33586821265255484,2.2427351855075113,T
-N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3029177297705063,1.8250684064715574,0.5067157904119178,2.0991196691290948,F
-CCSC(=O)N(CC(C)C)CC(C)C,1.3094697241144542,0.33720440522271905,0.045201092425315226,2.5737383558035933,F
-COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.3118276314864432,3.2319615946008633,-0.08230212070606568,2.7059573836789523,T
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.312807418341429,1.6308806632155042,0.018788362619138077,2.60682647406372,T
-Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.3167173220528086,0.6942188487450178,0.5580527649957949,2.0753818791098224,T
-Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.3184226081852244,1.896880746454286,0.33419979964933233,2.3026454167211163,T
-CCNc1nc(NC(C)C)nc(n1)Cl,1.3185752537554707,1.1473611962004826,0.5097405694856268,2.1274099380253144,F
-CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.322758728169404,0.596057844345424,0.41970240775219425,2.2258150485866137,T
-CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,1.3308884277496733,1.1227611514363303,0.018213331160856105,2.6435635243384903,T
-OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.3360236123839007,-0.2923668466362255,-0.3646424910611623,3.0366897158289636,T
-CN(C(=S)SSC(=S)N(C)C)C,1.3361512219172593,1.3202996191280358,-0.41312364250732236,3.0854260863418412,T
-N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.341365706712129,1.8215698600522623,,,T
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.3421295655060805,0.8215974362153047,0.26878426374250775,2.415474867269653,T
-CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.3445761836430443,1.2735988378970775,0.4903244802614307,2.198827887024658,T
-CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,1.345446042594121,1.6420651529995463,,,T
-Oc1ccc(cc1Cl)C(C)(C)C,1.3483107532171748,-0.06807448990764815,0.14921641628073345,2.547405090153616,T
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.350103165634217,0.8951787961648487,0.31452505290091626,2.385681278367518,F
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.3533912144406,2.138294674164148,0.5477808931387028,2.159001535742497,F
-Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,,T
-Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,,T
-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.382904353857934,1.549581519063189,0.8128160753142678,1.9529926324016,F
-CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.3829378013271085,1.4462747066967268,,,T
-CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.385839105778455,1.0653500770992892,,,T
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.4013923505543773,2.1597809534601558,0.6643472241666745,2.13843747694208,F
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4361957753748549,1.6922125433461526,0.45183921821152206,2.420552332538188,F
-CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.4417625814341624,0.9654517529015312,0.057859602925719456,2.825665559942605,T
-CNC(=O)Oc1ccccc1OC(C)C,1.441887617446272,0.6305406884193396,0.1144997793334781,2.769275455559066,T
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.4435607355905784,1.7450328710979002,-0.49260570381728863,3.3797271749984454,T
-CCCN(C(=O)SCc1ccccc1)CCC,1.4522908880085479,2.03861687869583,0.4987648716261388,2.405816904390957,T
-[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.4571807837453525,1.5566118285721733,0.737812081085204,2.1765494864055013,T
-CCN(C(=O)SCC)C1CCCCC1,1.460559042080203,1.8560488835760365,0.4888264913053366,2.4322915928550692,T
-CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4631725933182014,1.4674749278877894,,,T
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.4653030786607752,2.1221450940410347,-0.2571354314635934,3.187741588785144,T
-CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4701361239758948,0.5227050622218726,0.8351391767854762,2.105133071166313,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.480434562755864,0.8323812299293085,0.6035042472066636,2.3573648783050642,F
-CNC(=O)ON=CC(SC)(C)C,1.4834046218316557,3.279352906359489,1.1239510069461411,1.8428582367171702,T
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.4857669977930033,1.3639034458432429,-1.9781489799654497,4.949682975551456,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.4973157494792888,1.876475019057268,0.5214143726851883,2.473217126273389,T
-CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.501353380051187,1.302657301989526,0.49746989784046747,2.5052368622619063,T
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.5054324126837493,1.9272355789492495,0.5877513412585929,2.4231134841089057,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.5166866003944424,1.225205758260884,1.2283761538827767,1.804997046906108,F
-CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.5282535689998342,1.2267915364902278,0.7175137365718625,2.338993401427806,T
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.529996051853269,0.8442020296654076,0.712233413360084,2.347758690346454,T
-N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.5329739841742636,1.1046327112266383,0.49942196231269476,2.5665260060358324,T
-[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.5458456526244018,1.0114633380715627,,,T
-[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.5458456526244018,1.1772175409292547,,,T
-OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.550806984662131,1.550259406220714,-0.3944387796073048,3.496052748931567,T
-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5565744513930933,2.2845565889047834,0.768994727337424,2.3441541754487627,F
-Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5622919602368106,1.5590909179347823,,,T
-O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.563263890161544,1.598814644976232,0.31373580582442084,2.8127919744986674,F
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.568365711473998,2.7014962455330385,0.6333328849978704,2.5033985379501256,T
-O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.5711466194806192,1.187507779053734,0.33673377049168396,2.8055594684695544,T
-[S]C(=S)NCCNC(=S)S[Mn],1.5939649348281455,0.597669823868334,1.1922423413926708,1.9956875282636202,F
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.5946551728600031,2.303556236861001,0.45698637243808227,2.732323973281924,T
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.5987024813439505,3.558351987474352,0.6027499698338068,2.5946549928540943,T
-CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.6042608292025762,1.3926307718235211,,,T
-COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.6171673649527105,0.9758017677931314,0.761131787169355,2.473202942736066,T
-c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6272726716846713,1.7379002714577032,,,T
-CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.6275503688208175,1.549581519063189,0.8596087131860892,2.395492024455546,F
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.631044002665114,1.2211327542550814,0.651762333572296,2.6103256717579324,F
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.6414321861509122,2.309954619710552,0.7780622469922712,2.504802125309553,F
-CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6476665390807346,1.6042019938366077,0.6639891367132855,2.6313439414481836,F
-Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.653288640160453,1.0357262236334814,0.5389973321252857,2.7675799481956203,F
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.6544646521300985,1.5738792912533845,1.0449200409931443,2.2640092632670528,F
-CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.656670497679165,1.4025399993727952,0.28180959283125473,3.0315314025270754,T
-Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.6588800141780715,1.4703900101310987,1.0044074313823932,2.3133525969737496,T
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.660790727451033,0.3241850105488455,-0.1370123075655043,3.4585937624675704,T
-Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.662211614800268,1.7796314025521536,0.7457112464392992,2.5787119831612366,T
-CNC(=O)ON=C(C(=O)N(C)C)SC,1.6958726092469576,1.6507613373118732,-0.8827885262227209,4.274533744716636,T
-CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7003894418836067,1.182467683028378,0.9612035767456867,2.439575307021527,F
-O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,1.7077969556135522,0.2760684247270624,,,T
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.709506851648397,1.1449627881453102,0.5649853923616259,2.8540283109351683,T
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.7322281457218158,1.5561583389288367,0.9933644715334643,2.4710918199101672,F
-C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.7379002714577032,1.6960699357246314,,,T
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.7475519984105996,1.2716218656999372,1.0326830036641725,2.4624209931570267,T
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7789252409005476,1.6004820295651263,0.991926037493851,2.565924444307244,F
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.779850752834405,2.1159129945213895,1.1232343497389818,2.436467155929828,T
-CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.7890488018247308,1.7106563548813654,,,T
-CSCC(=NOC(=O)NC)C(C)(C)C,1.8077528862784609,1.5609358621389502,0.26037260027531506,3.3551331722816067,T
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,1.8151222246989585,2.305860052357369,0.6867864774321784,2.9434579719657386,T
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.8242809202293386,2.016567677914724,0.5588763029001795,3.0896855375584975,T
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.8462803151864444,2.0557292560677216,-0.004643840258675258,3.697204470631564,T
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8528106705236345,1.9591604053146598,1.6120967565272477,2.093524584520021,F
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.8622176195769322,1.7998885403761986,1.2683287460852735,2.456106493068591,T
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.8707866899576722,2.2700099715097792,0.2754573572800436,3.4661160226353007,T
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.889848852037079,2.849366346253572,-1.458412468936998,5.238110173011156,T
-CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.8967023291347036,2.3796869305976593,0.45786569494273066,3.3355389633266768,F
-Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9016263469485593,2.100015437450609,0.9483738755034914,2.854878818393627,T
-O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9259050641523507,1.8510890068906436,1.6631219237555788,2.1886882045491225,F
-O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,1.9308872439056324,2.6230764755819704,-1.5650290114852718,5.426803499296536,T
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.9426186540332355,2.3820356307764845,0.997336288487021,2.88790101957945,T
-ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,1.951545664483071,2.1973836067160732,0.6423778749758848,3.2607134539902574,T
-CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.9536588299145772,2.3796869305976593,-0.39333706363329113,4.300654723462445,F
-COP(=O)(OC=C(Cl)Cl)OC,1.9758544283452166,1.997268865188937,0.6016214446570003,3.350087412033433,T
-COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.976077782199521,0.8082696066371436,0.5722843306968235,3.3798712337022185,T
-O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.9811341968104834,0.7134465170165842,1.2602666337380437,2.702001759882923,T
-CC1OC(C)CN(C1)C1CCCCCCCCCCC1,1.9915330153115973,0.3159000388714622,0.17865206652097743,3.804413964102217,T
-CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.017667584612242,2.8125920975774465,1.165033141394544,2.87030202782994,T
-CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,2.021214367988858,1.4854920926979605,0.12105827644094003,3.921370459536776,T
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.053323453384627,1.7843888703871507,0.9885517547713984,3.1180951519978555,T
-CCNc1nc(NCC)nc(n1)Cl,2.0606624192087697,1.5929887382061456,1.3521258302408614,2.769199008176678,F
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.0686875862026315,2.119602942245447,1.338989984639967,2.798385187765296,T
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.0960182904846287,1.7666484723467257,1.070101400269341,3.1219351806999165,T
-CCNc1nc(SC)nc(n1)NC(C)(C)C,2.1106501736575933,1.2065658549221894,1.5012311871139046,2.720069160201282,T
-CSc1ccc(cc1C)OP(=S)(OC)OC,2.1392122117386783,2.689282029336228,0.7868057714249426,3.4916186520524137,T
-CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,2.1568702989280686,1.3996588688637353,1.1689666042783209,3.1447739935778163,T
-COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.1689889588247557,2.574873529491226,0.4912163153468505,3.846761602302661,T
-CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.1721826762714054,2.535123128541814,0.49477366170583137,3.8495916908369794,T
-Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,2.1874203822066436,1.0855457707987952,1.1892450587127406,3.1855957057005466,T
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.197121336779638,1.723342922261923,0.7874709639389821,3.6067717096202943,T
-Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,2.212080392709051,1.425436324184721,0.37616325344319623,4.0479975319749055,T
-ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.2172305553445733,0.7139468805215903,1.9564560259580994,2.478005084731047,T
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.2279080830088307,2.086832774211438,1.365849103723275,3.0899670622943862,T
-CCSCCSP(=S)(OCC)OCC,2.2516496517912388,3.438385878959815,0.7081884394590974,3.79511086412338,T
-CNC(=O)CSP(=S)(OC)OC,2.2739021263067274,2.962374330085281,1.234240029468835,3.3135642231446196,T
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.2751548022712065,2.4732602189766197,0.8196114098181053,3.7306981947243076,T
-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.3189655675371457,2.67993684040502,0.4008728703019253,4.237058264772366,F
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,2.3229615725766717,1.8226655444942998,1.0242373240252063,3.6216858211281373,T
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.3408051631901974,2.1661965219008414,,,T
-CCOP(=O)(SC(CC)C)SC(CC)C,2.366697114384257,3.0598482394569304,1.1758051822338387,3.5575890465346753,T
-CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,2.3796869305976593,0.816844084565987,,,T
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.401639319597818,1.9296681814287735,1.1289682664795095,3.674310372716126,T
-CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.409789453421381,1.8436697332452026,1.8996213364669714,2.9199575703757903,T
-CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.412437736941713,2.1632497125104866,1.3250112966733139,3.4998641772101124,F
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-COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.439428287069699,2.8064580114337825,1.2606489613416352,3.6182076127977627,T
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.443267547968143,2.3299703776416365,1.0324198996459804,3.8541151962903055,T
-CNC(=O)C=C(OP(=O)(OC)OC)C,2.4615775587810513,2.6954017736563625,1.9963826320039242,2.9267724855581783,T
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.4982760684829333,2.3806193392221147,1.7686152087677178,3.2279369281981487,F
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-COC(=O)C=C(OP(=O)(OC)OC)C,2.524487716125142,2.8064580114337825,1.375445263294679,3.673530168955605,T
-CN1CCC(CC1)C1CCN(CC1)C,2.528856738159874,1.8027121763991545,,,T
-CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.553789542958411,1.4477577716432979,1.573550347088776,3.5340287388280465,T
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,2.56100432134318,0.5918350597992886,,,T
-Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,2.5678097005990126,0.585645126657133,,,T
-CCOP(=S)(SCSC(C)(C)C)OCC,2.57339982150282,3.5709705331517814,1.6415575139818515,3.505242129023789,F
-OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,2.5750009508715377,2.804590566004922,1.0124476605433568,4.137554241199719,T
-C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,2.6088411438144457,1.5351529104366932,1.2997087854519376,3.9179735021769537,T
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.635792524413365,1.730499539157225,1.2736349826395357,3.9979500661871947,T
-CCCSP(=O)(SCCC)OCC,2.6705821040541697,1.997013659143215,0.795116964043391,4.546047244064948,T
-ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,2.700682514566818,1.458183705956146,1.6587349002816512,3.742630128851985,T
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.7367460396751246,1.7871861885535514,,,T
-CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.7553159367231137,1.890691494753251,,,T
-CNC(=O)CCSCCSP(=O)(OC)OC,2.8151735192531593,2.7260038862407203,1.666241054933413,3.964105983572906,T
-CCS(=O)CCSP(=O)(OC)OC,2.8332757913615465,3.0490123894936456,2.6320368754036245,3.0345147073194685,T
-ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,2.8471640349220664,4.7084979508104,,,T
-COP(=O)(SCCS(=O)(=O)CC)OC,2.8768533608163094,2.9416499077893463,2.565764866467201,3.187941855165418,T
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.8801173857938207,2.7553159367231137,2.277257261313326,3.4829775102743152,F
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.9590506872426934,4.562186041152654,1.812708340664772,4.105393033820615,T
-CCOP(=O)(N1CCSC1=O)SC(CC)C,3.0598482394569304,2.8725388374884626,,,T
-CCSCCSP(=O)(OC)OC,3.113938001852829,2.8181849850005256,2.4020628834305104,3.8258131202751477,T
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.162534916991946,3.740818519614037,1.7566478209048346,4.568422013079057,T
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.231668232524973,2.30671720992754,1.8948117917906049,4.568524673259342,F
-CCSCSP(=S)(OCC)OCC,3.269759096316611,3.211485180279816,1.9561125479547332,4.583405644678489,F
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.272680563697656,3.083217020933727,1.4789088285841125,5.0664522988112,T
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.283210380688005,3.5323677092073256,1.6061152393503142,4.9603055220256955,T
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.4410600721863953,1.910554141726166,2.172392269986394,4.709727874386397,T
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.528940616592569,3.0473780315254384,2.4189606567104662,4.638920576474671,T
-ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.8699940481395347,2.7357253846684157,,,T
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diff --git a/data/training_log10-cv-2.id b/data/training_log10-cv-2.id
deleted file mode 100644
index 6f2c65b..0000000
--- a/data/training_log10-cv-2.id
+++ /dev/null
@@ -1 +0,0 @@
-58a46c11a8ae8b7e9f0562e6
diff --git a/data/training_log10-cv.csv b/data/training_log10-cv.csv
new file mode 100644
index 0000000..e20241d
--- /dev/null
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+CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.9988027822026136,0.22438227140350767,-0.21512137246101226,2.2127269368662397,T
+Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.0019944634132785,-0.18500355649180514,,,T
+CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.0063226134662817,2.3796869305976593,-0.39404251860820194,2.4066877455407654,T
+NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.0096689546535147,1.2721660588211523,0.6904586924256022,1.3288792168814272,T
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,1.0106351965262408,0.6990959232648295,-0.20976161526641968,2.231032008318901,F
+N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.0182310645796098,0.40346887816639565,-0.29894037610309954,2.3354025052623193,T
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.0214055540540712,1.5497336697290072,0.2960162639320032,1.7467948441761392,F
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.0248666645919495,1.5534473004973242,,,T
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.025573975924615,0.34459526699145665,0.10317066989512225,1.9479772819541077,F
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,1.0296883501818759,0.26235420943811166,-0.6592343000967191,2.718611000460471,T
+NC(=N)NCCCCCCCCNC(=N)N,1.0341483171408465,1.0914077611524307,0.46354286435249803,1.6047537699291952,F
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.0341497437705396,1.750413334955077,-2.010405305925904,4.078704793466983,T
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.0348138641896847,2.0552459785864565,-0.06843896485345957,2.1380666932328287,T
+CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.0354804469505117,1.2580215857840296,0.6148406002815001,1.4561202936195232,T
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0359201530857132,1.4073569873961393,-0.4990138535083446,2.570854159679771,T
+O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,1.0403764616480113,1.6278800180616648,-0.1596239089878848,2.2403768322839075,T
+CCN(C(=O)SCC)C1CCCCC1,1.0413369384705895,1.8560488835760365,-0.36844689215161597,2.451120769092795,T
+COc1cc(Cl)c(cc1Cl)OC,1.0441354119528283,0.21917163032699746,-0.2454875574724089,2.3337583813780656,T
+CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.0449657112150754,1.7295132231018862,0.4700024961357312,1.6199289262944196,T
+N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.0551581159480201,0.2957207588154646,-0.014591572127489405,2.12490780402353,T
+COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,1.0588035895560173,0.9231048061339493,0.7301255804939945,1.3874815986180402,T
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.0601666952580786,1.5947226210669956,0.44256655667960854,1.6777668338365488,F
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.0659024522705525,1.112916569666931,-0.4949476883387949,2.6267525928798996,F
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.067230966832875,0.3390107151296022,0.09808985522751634,2.0363720784382338,T
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.0675923578322613,1.276895587301321,-0.31831936969042074,2.4535040853549432,T
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.069844135049358,1.5468761176844468,,,T
+Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,1.0814324949415242,1.4216129602890024,-0.4673158461473028,2.630180836030351,T
+O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.0825162729714353,0.12242134816022694,0.1793331729144898,1.9856993730283807,T
+OC(=O)C(Oc1ccc(cc1C)Cl)C,1.0854051215388967,1.5913530743442346,-0.20126722378156514,2.3720774668593583,F
+CNC(=O)O/N=C(\SC)/C,1.0920320718780623,0.9267583523880014,0.5982040241890776,1.585860119567047,F
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.0990584383568094,2.0980543258392204,-0.12080368698642197,2.3189205637000407,T
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.0998548639630068,0.8165675546114508,-0.16298758858122908,2.3626973165072425,T
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.0999786867066075,0.6579046622102105,0.09285825127815084,2.107099122135064,T
+CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.100025183351374,1.3858391057784551,,,T
+CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1076740682727533,0.835290336460121,0.8425536633010635,1.372794473244443,T
+N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.110636509607607,2.0047071116780755,0.914856018037812,1.306417001177402,T
+NC(=N)NCCCCCCCCCCCCOC(=O)C,1.1124912215330323,0.9931062920520995,0.7094768473134798,1.5155055957525847,T
+S=C1NCCNC(=S)S[Mn+2]S1,1.1166841173845665,0.9643301653483193,-0.01516285574452314,2.248531090513656,T
+OC(=O)COc1ccc(cc1C)Cl,1.1180542576210988,1.3619681642499644,-0.4370111924784952,2.6731197077206925,F
+NC1CCCCC1,1.1220944277715315,0.2237441581268812,-1.6521856794199878,3.8963745349630505,T
+CCCN(C(=O)SCC)CCC,1.122471700671847,1.1011057762548884,,,T
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.1245709976792977,1.3989182722159768,0.08632113187307011,2.1628208634855253,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.129715244938587,2.3457079184197034,0.5109710617499198,1.748459428127254,F
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.1321815064392644,1.4910530201781254,-0.7934531108770524,3.057816123755581,T
+CNC(=O)Oc1ccccc1OC(C)C,1.1353801454025847,0.6305406884193396,-0.2714879373281658,2.542248228133335,T
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.144156737034239,1.4662426584017179,0.37411453836626607,1.9141989357022118,T
+O=C(Nc1cnns1)Nc1ccccc1,1.1460282135206512,0.8657910070679165,-0.1483726019012901,2.4404290289425923,T
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1467608238148788,1.1745924772260374,0.017122316403677118,2.2763993312260804,T
+ClCC(=O)N(c1ccccc1)C(C)C,1.1491975631868871,0.9639702693434566,-0.08444566092333128,2.3828407872971056,T
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.1524728576879917,1.3763449924968219,0.41777033385517226,1.887175381520811,T
+O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.161452237002817,0.4254131908061819,-0.0629030849859471,2.3858075589915813,T
+Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.162323939417919,1.1201303088977508,0.10396897376738923,2.220678905068449,T
+NC(=O)c1c(Cl)cccc1Cl,1.1626413909075448,1.0332999123599014,-0.36451930751195194,2.6898020893270416,T
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.164623077925167,0.6903704997330997,-0.5060313573333572,2.835277513183691,T
+CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.1649961134920308,0.28374617410396336,,,T
+CNC(=O)ON=C(SC)C,1.1653506711582078,1.0595589658676712,0.48795701524208934,1.8427443270743262,F
+CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,1.1656343100191007,1.1560388165278184,-0.1267089369859451,2.4579775570241464,T
+CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.1678652022709572,1.825126471112583,0.32989322461806947,2.0058371799238452,T
+CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.1708056672294689,1.2735988378970775,0.33456787081790673,2.007043463641031,T
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,1.17243555035137,0.8409745087750948,0.006380509393615119,2.3384905913091245,F
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.174032757138473,1.2827069197448362,0.211208338158412,2.136857176118534,T
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1771769464935535,1.4555533513757934,0.15281337658698946,2.201540516400118,T
+CNC(=O)Oc1cc(C)cc(c1C)C,1.17735119186432,0.5137821153320272,0.07396610851663676,2.2807362752120035,T
+OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.1826484016680918,1.4266525603430633,0.12934556119175555,2.235951242144428,T
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1848786393511108,1.2473140302104877,-0.34002136844860087,2.7097786471508227,T
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.1915607092990632,0.7637598179628551,0.0906917729445127,2.2924296456536135,T
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.1960561640487963,1.764850463526756,0.3098934254474517,2.082218902650141,T
+OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.1964314936561933,0.19339272766191082,0.4134654220841083,1.9793975652282783,T
+CNC(=O)Oc1cc(C)c(c(c1)C)C,1.1973738190459797,1.286098038116031,-0.2894760726413481,2.6842237107333076,F
+CN(C(=O)Nc1ccc(cc1)Cl)C,1.1999858289836316,0.2011767757795997,-0.2249290839322977,2.6249007418995607,T
+Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,1.2014036436153932,2.992124256232415,-0.21951093784777354,2.62231822507856,T
+CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2065586256200032,2.170818490231342,0.46884147756728944,1.9442757736727168,F
+CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.227652136040135,1.5762300113736614,1.1922215757574637,1.2630826963228061,F
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.2387585263130327,0.3629004385826259,0.805210501286054,1.6723065513400115,T
+[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.2540513517305323,1.1772175409292547,-0.0793017492049346,2.587404452665999,T
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.255016586409965,0.3241850105488455,0.3234066544975388,2.186626518322391,T
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2579520878605064,1.0174100489993485,0.3593853400239597,2.156518835697053,T
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.2586859606704202,1.9613055593086137,0.24165949463171388,2.275712426709126,T
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.2589377426589352,2.0392344018800066,0.38549265989241,2.13238282542546,T
+O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.26393999979478,1.5695540488911521,0.2449010723595264,2.2829789272300336,T
+CNC(=O)Oc1cccc(c1)N=CN(C)C,1.264579011921401,1.2479822997809782,-0.02372748666699409,2.552885510509796,T
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.26909605752381,1.0248666645919495,-0.03185745942920648,2.570049574476826,T
+CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.2723037477250898,1.2841971462426878,-0.08356957631199524,2.628177071762175,T
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.2750240791938892,1.9272355789492495,0.24745899167799412,2.302589166709784,T
+OC(=O)COc1ccc(cc1Cl)Cl,1.2761959235437548,0.5520671344078197,0.3994364152547878,2.152955431832722,F
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.2838681860217687,1.0360328271872385,0.2741107039623569,2.29362566808118,T
+OC(=O)C(Oc1cccc(c1)Cl)C,1.2924174953909429,0.30236968685337956,0.2574390832347191,2.3273959075471664,F
+CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.2964301670074017,0.596057844345424,0.32971831200521495,2.263142022009588,T
+Clc1ccccc1,1.298146982300429,-0.027797943350299427,-0.27248817560711447,2.8687821402079727,T
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3045151551515992,1.8250684064715574,0.4943497009716198,2.114680609331579,F
+CCSC(=O)N(CC(C)C)CC(C)C,1.3090526129022673,0.33720440522271905,0.038100180071290124,2.5800050457332446,F
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.3126691077583252,-0.2923668466362255,-0.7954593809441517,3.420797596460802,T
+[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.3203303836472875,1.0114633380715627,0.07417464162137666,2.5664861256731983,T
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.3228904302761453,1.2174242750644266,0.20961147868608365,2.4361693818662067,T
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.323200915655942,0.1399076639183564,0.38944881753065785,2.256953013781226,T
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3235915351494345,1.1715755542485882,0.17345903091518822,2.473724039383681,F
+CCNc1nc(NC(C)C)nc(n1)Cl,1.3378540969044008,1.1473611962004826,0.6400304793952711,2.0356777144135307,F
+CN(C(=S)SSC(=S)N(C)C)C,1.3392000844912555,1.3202996191280358,-0.35906747897693725,3.0374676479594482,T
+Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.339763701355261,0.6942188487450178,0.5074040776991257,2.1721233250113965,T
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.3408115863007561,1.896880746454286,0.021966703987023495,2.6596564686144886,T
+N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.341365706712129,1.8215698600522623,,,T
+S=C1NCCN1,1.34157008240595,2.611330536023378,,,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.3431969436336522,1.876475019057268,0.45501727592507824,2.231376611342226,T
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.34811323933771,1.6507613373118732,0.19329737257153545,2.5029291061038847,T
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.3700962648978505,1.7796314025521536,0.503160649856333,2.237031879939368,T
+Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,,T
+Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,,T
+COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.3855929819826198,3.2319615946008633,0.1755756061593221,2.5956103578059175,T
+CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.385839105778455,1.0653500770992892,,,T
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.3859411392454546,1.6308806632155042,-0.023002165072995018,2.7948844435639044,T
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.3932819040187658,2.1221450940410347,-0.2919131727363349,3.0784769807738668,T
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3965855485389447,1.549581519063189,0.7316333086863747,2.0615377883915147,F
+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.4034202328422984,1.895001050700366,-1.510781660765752,4.317622126450349,T
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.4068423865086555,0.926061809364747,0.5484629863485758,2.265221786668735,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.4108387679070769,2.138294674164148,0.5641643721631421,2.2575131636510117,F
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.415266912846045,0.4823578716048226,,,T
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4170411061078378,1.6922125433461526,0.48817359521451986,2.3459086170011556,F
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+CCCN(C(=O)SCc1ccccc1)CCC,1.4386441520147337,2.03861687869583,0.5194539570955355,2.357834346933932,T
+CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.444017690390204,0.5227050622218726,0.9220054708506665,1.9660299099297416,T
+Oc1ccc(cc1Cl)C(C)(C)C,1.4592028073269847,-0.06807448990764815,0.24929535168161476,2.669110262972355,T
+CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4631725933182014,1.4674749278877894,,,T
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.4726213873487217,1.1449627881453102,0.14550879686055196,2.7997339778368913,T
+CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.4762368743397136,0.9654517529015312,0.023076181415708108,2.9293975672637194,T
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.480837116309686,2.1597809534601558,0.5118168678779985,2.4498573647413737,F
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+CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.4907880439328465,1.302657301989526,0.3420658890219508,2.639510198843742,T
+N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.5106253585463483,1.1046327112266383,0.41162843275873207,2.6096222843339643,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.518032099038918,0.8323812299293085,0.7313673705809528,2.3046968274968833,F
+CNC(=O)ON=CC(SC)(C)C,1.5238369120021453,3.279352906359489,1.072443642243876,1.9752301817604148,T
+CON(C(=O)Nc1ccc(cc1)Cl)C,1.5248402636461054,2.0307005985741227,0.4301651103691384,2.6195154169230723,F
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+COC(=O)Nc1nc2c([nH]1)cccc2,1.5385766649777448,0.14495892528589976,0.3681854643826814,2.7089678655728084,F
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+Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5622919602368106,1.5590909179347823,,,T
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.5718489194297671,1.7450328710979002,-0.11713567472402553,3.2608335135835596,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.5751437697718327,2.7014962455330385,0.5525544922731704,2.597733047270495,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.576976062062041,2.303556236861001,0.5259691078550925,2.6279830162689892,T
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5837553636615151,2.2845565889047834,0.9149910620756087,2.2525196652474215,F
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+CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.6042608292025762,1.3926307718235211,,,T
+COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.6042764125342237,0.9758017677931314,0.7694677128211772,2.43908511224727,T
+[S]C(=S)NCCNC(=S)S[Mn],1.608814504719842,0.597669823868334,1.2387893890338026,1.9788396204058816,F
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+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.6121765363204872,2.309954619710552,0.9051825760058808,2.3191704966350937,F
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+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6241885029369239,1.6042019938366077,0.662302285856945,2.586074720016903,F
+c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6272726716846713,1.7379002714577032,,,T
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.6410687984510697,0.2448724686893053,0.7375208037149265,2.544616793187213,F
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+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6650806895109604,1.0357262236334814,0.5468409692377163,2.7833204097842046,F
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+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.7097399377529068,2.170831362029858,0.5918247680109219,2.8276551074948917,T
+O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.7182436092221842,1.187507779053734,0.5413023134191717,2.8951849050251965,T
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.7379002714577032,1.6960699357246314,,,T
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.740309816762905,1.2716218656999372,1.0255986314915861,2.455021002034224,T
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7485271606369248,1.182467683028378,0.7850149573705819,2.712039363903268,F
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+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,1.7792404623977731,2.305860052357369,0.5431762421957191,3.015304682599827,T
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+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.7890488018247308,1.7106563548813654,,,T
+Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.7925783523252783,1.0855457707987952,-0.08665773400458265,3.6718144386551392,T
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,1.7992164724026964,1.425436324184721,0.07731397099364767,3.5211189738117454,T
+CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.8287562116218097,0.816844084565987,0.3090379807015784,3.3484744425420407,T
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.8442433752414922,0.8215974362153047,0.9489819422915533,2.7395048081914313,T
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.849404427960883,1.7998885403761986,1.39969028855098,2.299118567370786,T
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.853565816596675,1.9591604053146598,1.6673616608437594,2.039769972349591,F
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.859032940621103,2.3820356307764845,1.0023577295772395,2.7157081516649666,T
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.8895214448686148,1.723342922261923,0.537626139350146,3.2414167503870837,T
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.891597979296387,2.2700099715097792,0.17248915021476074,3.6107068083780134,T
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.8997986961320596,2.0557292560677216,0.49845286316526316,3.301144529098856,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.9003566981573914,1.5561583389288367,1.0189793466731123,2.7817340496416705,F
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+Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9177569744823584,2.100015437450609,0.9861982887370763,2.8493156602276404,T
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.927806431227453,1.8510890068906436,1.676522875947652,2.179089986507254,F
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+COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.940976196966483,0.8082696066371436,0.44027986804010966,3.441672525892856,T
+O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,1.9552388058402002,2.6230764755819704,-1.3127582789096521,5.223235890590052,T
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.9663940014888317,2.016567677914724,0.6300697612665083,3.302718241711155,T
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.9702382724489687,0.7134465170165842,1.2067234565386233,2.7337530883593137,T
+CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.0290496362675916,2.8125920975774465,1.109920674202551,2.9481785983326323,T
+CSCC(=NOC(=O)NC)C(C)(C)C,2.038984771005772,1.5609358621389502,1.0238113704819962,3.054158171529547,T
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.0469725432710413,1.7843888703871507,0.9991566770620999,3.0947884094799827,T
+CCNc1nc(SC)nc(n1)NC(C)(C)C,2.0487755784003134,1.2065658549221894,1.4099470731115606,2.6876040836890662,T
+CCNc1nc(NCC)nc(n1)Cl,2.0543236928573534,1.5929887382061456,1.3026852019723685,2.8059621837423383,F
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.0817195189940056,2.119602942245447,1.4014111337029456,2.7620279042850657,T
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,2.1179657661794686,1.8226655444942998,0.6721513246605912,3.563780207698346,T
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.132871685825928,1.7666484723467257,1.1434039639168034,3.122339407735052,T
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.2064172655621066,2.086832774211438,1.1221521253053999,3.2906824058188135,T
+CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,2.2070080196680024,1.3996588688637353,1.4094981084981555,3.0045179308378493,T
+CCOP(=O)(SC(CC)C)SC(CC)C,2.2118493852610994,3.0598482394569304,,,T
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.215892027881078,1.9296681814287735,0.9648399758855275,3.4669440798766287,T
+CNC(=O)CSP(=S)(OC)OC,2.228841049041629,2.962374330085281,1.3118496549385879,3.1458324431446703,T
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.2694510923602733,2.4732602189766197,0.8897363173729276,3.649165867347619,T
+CSc1ccc(cc1C)OP(=S)(OC)OC,2.2749535018932034,2.689282029336228,0.7776805487146703,3.7722264550717366,T
+ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.3160365409957633,2.1973836067160732,1.0515677634557794,3.580505318535747,T
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.3408051631901974,2.1661965219008414,,,T
+CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.3665645837949616,2.535123128541814,0.6720586562382798,4.061070511351644,T
+CCSCCSP(=S)(OCC)OCC,2.3792935784598592,3.438385878959815,0.9768889611155824,3.781698195804136,T
+ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.3796869305976593,0.7139468805215903,,,T
+S=C1NCCCN1,2.390412801985907,1.34157008240595,,,T
+COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.4244920000736565,3.0223586898833017,1.2876224793046536,3.5613615208426594,F
+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.434352972067329,1.8436697332452026,2.0121235707239924,2.8565823734106655,T
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.440310501949937,2.1632497125104866,1.2439533704717556,3.636667633428118,F
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.4490168865442157,2.67993684040502,1.5044201882642008,3.3936135848242306,F
+CC1OC(C)CN(C1)C1CCCCCCCCCCC1,2.4496292013686163,0.3159000388714622,2.068853466636951,2.8304049361002814,T
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.4717795682679555,2.3299703776416365,1.1686730659814677,3.7748860705544436,T
+CNC(=O)C=C(OP(=O)(OC)OC)C,2.4794919304721263,2.6954017736563625,2.008990946296684,2.9499929146475687,T
+COP(=O)(OC=C(Cl)Cl)OC,2.489875321061863,1.997268865188937,1.4220491228533871,3.5577015192703385,T
+CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.5217978300200787,1.4477577716432979,1.6223493668520699,3.4212462931880876,T
+CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.5238170588355517,2.3806193392221147,1.956984302855282,3.0906498148158215,F
+COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.5293062742299393,2.8064580114337825,1.4696010878269121,3.5890114606329666,T
+COC(=O)C=C(OP(=O)(OC)OC)C,2.559502645048716,2.8064580114337825,1.3784116225315706,3.7405936675658613,T
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,2.56100432134318,0.5918350597992886,,,T
+Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,2.5678097005990126,0.585645126657133,,,T
+CCOP(=S)(SCSC(C)(C)C)OCC,2.589706445756554,3.5709705331517814,1.6070021164059685,3.5724107751071394,F
+C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,2.6164986799607215,1.5351529104366932,1.2603166655473999,3.972680694374043,T
+CCCSP(=O)(SCCC)OCC,2.6796528163953575,1.997013659143215,1.4890274487633006,3.8702781840274145,T
+ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,2.6917656346776577,1.458183705956146,1.7007217437067261,3.6828095256485893,T
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.7367460396751246,1.7871861885535514,,,T
+COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.7536842292856583,2.574873529491226,1.1914134523878166,4.3159550061835,F
+CNC(=O)CCSCCSP(=O)(OC)OC,2.761652519164201,2.7260038862407203,1.4372319964811893,4.086073041847213,T
+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,2.7792671042819546,2.9375684468373877,2.136275510109493,3.4222586984544163,F
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.780905180057331,1.730499539157225,1.293835459241355,4.267974900873307,T
+CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.825549411235741,1.890691494753251,2.282048887078271,3.3690499353932113,T
+ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,2.8471640349220664,4.7084979508104,,,T
+OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,2.861784837618275,2.804590566004922,2.1821729844177256,3.541396690818824,F
+COP(=O)(SCCS(=O)(=O)CC)OC,2.8761144133958574,2.9416499077893463,2.5290699658063795,3.223158860985335,T
+CCS(=O)CCSP(=O)(OC)OC,2.87804676574662,3.0490123894936456,,,T
+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.8878366979162937,2.7553159367231137,2.254807519235224,3.5208658765973633,F
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.9923701163225958,4.562186041152654,1.8751967620714416,4.10954347057375,T
+CCSCCSP(=O)(OC)OC,3.128792523502002,2.8181849850005256,2.4893217825235565,3.7682632644804475,T
+ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.1687070691957615,3.740818519614037,1.775764690694129,4.561649447697394,T
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.245827151983049,2.30671720992754,1.819796190753309,4.671858113212789,F
+CCSCSP(=S)(OCC)OCC,3.2698484856891628,3.211485180279816,1.907362329276617,4.632334642101709,F
+ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.3029005733569146,3.083217020933727,1.9938057497069086,4.61199539700692,T
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.750866766910515,3.0473780315254384,2.137276174738952,5.364457359082078,T
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.760810298374433,3.5323677092073256,2.2632353328648964,5.258385263883969,T
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.7694127257842314,1.910554141726166,2.2624089526159756,5.2764164989524875,T
+N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8661251994963206,2.0938643699223247,,,T
+ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.8699940481395347,2.7357253846684157,,,T
+ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,4.204811338178404,2.8917394950235265,,,T
diff --git a/figures/crossvalidation.pdf b/figures/crossvalidation.pdf
new file mode 100644
index 0000000..c0535b7
--- /dev/null
+++ b/figures/crossvalidation.pdf
Binary files differ
diff --git a/figures/crossvalidation0.pdf b/figures/crossvalidation0.pdf
deleted file mode 100644
index 6c98522..0000000
--- a/figures/crossvalidation0.pdf
+++ /dev/null
Binary files differ
diff --git a/figures/crossvalidation1.pdf b/figures/crossvalidation1.pdf
deleted file mode 100644
index 0a27b9c..0000000
--- a/figures/crossvalidation1.pdf
+++ /dev/null
Binary files differ
diff --git a/figures/crossvalidation2.pdf b/figures/crossvalidation2.pdf
deleted file mode 100644
index 560ff03..0000000
--- a/figures/crossvalidation2.pdf
+++ /dev/null
Binary files differ
diff --git a/figures/test-prediction.pdf b/figures/test-prediction.pdf
index 62a70c8..6360faa 100644
--- a/figures/test-prediction.pdf
+++ b/figures/test-prediction.pdf
Binary files differ
diff --git a/loael.Rmd b/loael.Rmd
index 190a10f..66e73e6 100644
--- a/loael.Rmd
+++ b/loael.Rmd
@@ -137,9 +137,9 @@ of `r length(m$SMILES)` LOAEL values for `r length(unique(m$SMILES))` unique
chemical structures.
The Nestlé database can be obtained from the following GitHub links:
- - original data: [https://github.com/opentox/loael-paper/blob/submission/data/LOAEL_mg_corrected_smiles_mmol.csv](https://github.com/opentox/loael-paper/blob/submission/data/LOAEL_mg_corrected_smiles_mmol.csv)
- - unique smiles: [https://github.com/opentox/loael-paper/blob/submission/data/mazzatorta.csv](https://github.com/opentox/loael-paper/blob/submission/data/mazzatorta.csv)
- - -log10 transfomed LOAEL: [https://github.com/opentox/loael-paper/blob/submission/data/mazzatorta_log10.csv](https://github.com/opentox/loael-paper/blob/submission/data/mazzatorta_log10.csv).
+ - original data: [https://github.com/opentox/loael-paper/blob/revision/data/LOAEL_mg_corrected_smiles_mmol.csv](https://github.com/opentox/loael-paper/blob/revision/data/LOAEL_mg_corrected_smiles_mmol.csv)
+ - unique smiles: [https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta.csv](https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta.csv)
+ - -log10 transfomed LOAEL: [https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta_log10.csv](https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta_log10.csv).
### Swiss Food Safety and Veterinary Office (FSVO) database
@@ -152,9 +152,9 @@ described elsewhere [@Zarn2011, @Zarn2013]. The
FSVO-database consists of `r length(s$SMILES)` rat LOAEL values for `r length(unique(s$SMILES))` unique chemical
structures. It can be obtained from the following GitHub links:
- - original data: [https://github.com/opentox/loael-paper/blob/submission/data/NOAEL-LOAEL_SMILES_rat_chron.csv](https://github.com/opentox/loael-paper/blob/submission/data/NOAEL-LOAEL_SMILES_rat_chron.csv)
- - unique smiles and mmol/kg_bw/day units: [https://github.com/opentox/loael-paper/blob/submission/data/swiss.csv](https://github.com/opentox/loael-paper/blob/submission/data/swiss.csv)
- - -log10 transfomed LOAEL: [https://github.com/opentox/loael-paper/blob/submission/data/swiss_log10.csv](https://github.com/opentox/loael-paper/blob/submission/data/swiss_log10.csv)
+ - original data: [https://github.com/opentox/loael-paper/blob/revision/data/NOAEL-LOAEL_SMILES_rat_chron.csv](https://github.com/opentox/loael-paper/blob/revision/data/NOAEL-LOAEL_SMILES_rat_chron.csv)
+ - unique smiles and mmol/kg_bw/day units: [https://github.com/opentox/loael-paper/blob/revision/data/swiss.csv](https://github.com/opentox/loael-paper/blob/revision/data/swiss.csv)
+ - -log10 transfomed LOAEL: [https://github.com/opentox/loael-paper/blob/revision/data/swiss_log10.csv](https://github.com/opentox/loael-paper/blob/revision/data/swiss_log10.csv)
### Preprocessing
@@ -175,7 +175,7 @@ significant digits. For prediction, validation and visualisation purposes
Two derived datasets were obtained from the original databases:
The [*test*
-dataset](https://github.com/opentox/loael-paper/blob/submission/data/test_log10.csv)
+dataset](https://github.com/opentox/loael-paper/blob/revision/data/test_log10.csv)
contains data from compounds that occur in both databases. LOAEL values equal
at five significant digits were considered as duplicates originating from the
same study/publication and only one instance was kept in the test dataset. The
@@ -186,7 +186,7 @@ unique chemical structures and was used for
- comparing model predictions with experimental variability.
The [*training*
-dataset](https://github.com/opentox/loael-paper/blob/submission/data/training_log10.csv)
+dataset](https://github.com/opentox/loael-paper/blob/revision/data/training_log10.csv)
is the union of the Nestlé and the FSVO databases and it was used to build
predictive models. LOAEL duplicates were removed using the same criteria as for
the test dataset. The training dataset has `r length(c$SMILES)` LOAEL values
@@ -199,7 +199,7 @@ In this study we are using the modular lazar (*la*zy *s*tructure *a*ctivity
*r*elationships) framework [@Maunz2013] for model development and validation.
The complete `lazar` source code can be found on [GitHub](https://github.com/opentox/lazar).
-lazar follows the following basic [workflow](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/model.rb#L180-L257):
+lazar follows the following basic [workflow](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/model.rb#L180-L257):
For a given chemical structure lazar
@@ -218,7 +218,7 @@ modelling. Algorithms used within this study are described in the following sect
### Neighbor identification
-Similarity calculations are based on [MolPrint2D fingerprints](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/nanoparticle.rb#L17-L21)
+Similarity calculations are based on [MolPrint2D fingerprints](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/nanoparticle.rb#L17-L21)
[@doi:10.1021/ci034207y] from the OpenBabel chemoinformatics library
[@OBoyle2011].
@@ -239,7 +239,7 @@ similarities.
[//]: # https://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html#molprint2d-format
-The [chemical similarity](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/similarity.rb#L18-L20) between two compounds A and B is expressed as the
+The [chemical similarity](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/similarity.rb#L18-L20) between two compounds A and B is expressed as the
proportion between atom environments common in both structures $A \cap B$ and the
total number of atom environments $A \cup B$ (Jaccard/Tanimoto index, [@eq:jaccard]).
@@ -258,7 +258,7 @@ closely related neighbors, we follow a tiered approach:
- Similarity thresholds of 0.5 and 0.2 are the default values chosen by the software developers and remained unchanged during the course of these experiments.
Compounds with the same structure as the query structure are automatically
-[eliminated from neighbors](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/model.rb#L180-L257)
+[eliminated from neighbors](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/model.rb#L180-L257)
to obtain unbiased predictions in the presence of
duplicates.
@@ -267,7 +267,7 @@ duplicates.
Only similar compounds (*neighbors*) above the threshold are used for local
QSAR models. In this investigation we are using [weighted random forests
regression
-(RF)](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/caret.rb#L7-L78)
+(RF)](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/caret.rb#L7-L78)
for the prediction of quantitative properties. First all uninformative
fingerprints (i.e. features with identical values across all neighbors) are
removed. The remaining set of features is used as descriptors for creating
@@ -277,12 +277,12 @@ used for this purpose. Models are trained with the default `caret` settings,
optimizing the number of RF components by bootstrap resampling.
Finally the local RF model is applied to [predict the
-activity](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/model.rb#L194-L272)
+activity](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/model.rb#L194-L272)
of the query compound. The root-mean-square error (RMSE) of bootstrapped local model predictions is used
to construct 95\% prediction intervals at 1.96*RMSE. The width of the prediction interval indicates the expected prediction accuracy. The "true" value of a prediction should be with 95\% probability within the prediction interval.
If RF modelling or prediction fails, the program resorts to using the [weighted
-mean](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/regression.rb#L6-L16)
+mean](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/regression.rb#L6-L16)
of the neighbors LOAEL values, where the contribution of each neighbor is
weighted by its similarity to the query compound. In this case the prediction
is also flagged with a warning.
@@ -309,14 +309,14 @@ interval associated with each prediction.
For the comparison of experimental variability with predictive accuracies we
are using a test set of compounds that occur in both databases. Unbiased read
across predictions are obtained from the *training* dataset, by [removing *all*
-information](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/model.rb#L234-L238)
+information](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/model.rb#L234-L238)
from the test compound from the training set prior to predictions. This
procedure is hardcoded into the prediction algorithm in order to prevent
validation errors. As we have only a single test set no model or parameter
optimisations were performed in order to avoid overfitting a single dataset.
Results from 3 repeated [10-fold
-crossvalidations](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/crossvalidation.rb#L85-L93)
+crossvalidations](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/crossvalidation.rb#L85-L93)
with independent training/test set splits are provided as additional
information to the test set results.
@@ -363,7 +363,7 @@ frequency of functional groups from the OpenBabel FP4 fingerprint. [@fig:fg]
shows the frequency of functional groups in both databases. `r length(fg$V1)`
functional groups with a frequency > 25 are depicted, the complete table for
all functional groups can be found in the supplemental
-material at [GitHub](https://github.com/opentox/loael-paper/blob/submission/data/functional-groups.csv).
+material at [GitHub](https://github.com/opentox/loael-paper/blob/revision/data/functional-groups.csv).
![Frequency of functional groups.](figures/functional-groups.pdf){#fig:fg}
@@ -537,71 +537,27 @@ dots indicate predictions close to the applicability domain (i.e. without
warnings), red dots indicate predictions far from the applicability domain
(i.e. with warnings).](figures/prediction-test-correlation.pdf){#fig:corr}
-```{r echo=F}
-t0all = read.csv("data/training_log10-cv-0.csv",header=T)
-t0warnings = subset(t0all,Warnings)
-t0nowarnings = subset(t0all,!Warnings)
-cv.t0all.r_square = round(rsquare(t0all$LOAEL_measured_median,t0all$LOAEL_predicted),2)
-cv.t0all.rmse = round(rmse(t0all$LOAEL_measured_median,t0all$LOAEL_predicted),2)
-cv.t0warnings.r_square = round(rsquare(t0warnings$LOAEL_measured_median,t0warnings$LOAEL_predicted),2)
-cv.t0warnings.rmse = round(rmse(t0warnings$LOAEL_measured_median,t0warnings$LOAEL_predicted),2)
-cv.t0nowarnings.r_square = round(rsquare(t0nowarnings$LOAEL_measured_median,t0nowarnings$LOAEL_predicted),2)
-cv.t0nowarnings.rmse = round(rmse(t0nowarnings$LOAEL_measured_median,t0nowarnings$LOAEL_predicted),2)
-
-t1all = read.csv("data/training_log10-cv-1.csv",header=T)
-t1warnings = subset(t1all,Warnings)
-t1nowarnings = subset(t1all,!Warnings)
-cv.t1all.r_square = round(rsquare(t1all$LOAEL_measured_median,t1all$LOAEL_predicted),2)
-cv.t1all.rmse = round(rmse(t1all$LOAEL_measured_median,t1all$LOAEL_predicted),2)
-cv.t1warnings.r_square = round(rsquare(t1warnings$LOAEL_measured_median,t1warnings$LOAEL_predicted),2)
-cv.t1warnings.rmse = round(rmse(t1warnings$LOAEL_measured_median,t1warnings$LOAEL_predicted),2)
-cv.t1nowarnings.r_square = round(rsquare(t1nowarnings$LOAEL_measured_median,t1nowarnings$LOAEL_predicted),2)
-cv.t1nowarnings.rmse = round(rmse(t1nowarnings$LOAEL_measured_median,t1nowarnings$LOAEL_predicted),2)
-
-t2all = read.csv("data/training_log10-cv-2.csv",header=T)
-t2warnings = subset(t2all,Warnings)
-t2nowarnings = subset(t2all,!Warnings)
-cv.t2all.r_square = round(rsquare(t2all$LOAEL_measured_median,t2all$LOAEL_predicted),2)
-cv.t2all.rmse = round(rmse(t2all$LOAEL_measured_median,t2all$LOAEL_predicted),2)
-cv.t2warnings.r_square = round(rsquare(t2warnings$LOAEL_measured_median,t2warnings$LOAEL_predicted),2)
-cv.t2warnings.rmse = round(rmse(t2warnings$LOAEL_measured_median,t2warnings$LOAEL_predicted),2)
-cv.t2nowarnings.r_square = round(rsquare(t2nowarnings$LOAEL_measured_median,t2nowarnings$LOAEL_predicted),2)
-cv.t2nowarnings.rmse = round(rmse(t2nowarnings$LOAEL_measured_median,t2nowarnings$LOAEL_predicted),2)
-```
-
For a further assessment of model performance three independent 10-fold
cross-validations were performed. Results are summarised in [@tbl:cv] and
[@fig:cv]. All correlations of predicted with experimental values are
-statistically highly significant with a p-value < 2.2e-16. This is observed for
+statistically highly significant with a p-value < 2.2e-16. This was observed for
compounds close and more distant to the applicability domain.
-Predictions | $r^2$ | RMSE | Nr. predicted
---|-------|------|----------------
-AD close | `r round(cv.t0nowarnings.r_square,2)` | `r round(cv.t0nowarnings.rmse,2)` | `r length(unique(t0nowarnings$SMILES))`/`r length(unique(c$SMILES))`
-AD distant | `r round(cv.t0warnings.r_square,2)` | `r round(cv.t0warnings.rmse,2)` | `r length(unique(t0warnings$SMILES))`/`r length(unique(c$SMILES))`
-All | `r round(cv.t0all.r_square,2)` | `r round(cv.t0all.rmse,2)` | `r length(unique(t0all$SMILES))`/`r length(unique(c$SMILES))`
- | | |
-AD close | `r round(cv.t1nowarnings.r_square,2)` | `r round(cv.t1nowarnings.rmse,2)` | `r length(unique(t1nowarnings$SMILES))`/`r length(unique(c$SMILES))`
-AD distant | `r round(cv.t1warnings.r_square,2)` | `r round(cv.t1warnings.rmse,2)` | `r length(unique(t1warnings$SMILES))`/`r length(unique(c$SMILES))`
-All | `r round(cv.t1all.r_square,2)` | `r round(cv.t1all.rmse,2)` | `r length(unique(t1all$SMILES))`/`r length(unique(c$SMILES))`
- | | |
-AD close | `r round(cv.t2nowarnings.r_square,2)` | `r round(cv.t2nowarnings.rmse,2)` | `r length(unique(t2nowarnings$SMILES))`/`r length(unique(c$SMILES))`
-AD distant | `r round(cv.t2warnings.r_square,2)` | `r round(cv.t2warnings.rmse,2)` | `r length(unique(t2warnings$SMILES))`/`r length(unique(c$SMILES))`
-All | `r round(cv.t2all.r_square,2)` | `r round(cv.t2all.rmse,2)` | `r length(unique(t2all$SMILES))`/`r length(unique(c$SMILES))`
-
-: Results from 3 independent 10-fold crossvalidations {#tbl:cv}
-
-<div id="fig:cv">
-![](figures/crossvalidation0.pdf){#fig:cv0 height=30%}
+```{r echo=F}
+cv50 = read.csv("data/50cv.csv",header=T)
+```
-![](figures/crossvalidation1.pdf){#fig:cv1 height=30%}
+Predictions | $r^2$ | RMSE |Nr. predicted
+-------------|----------|----------|----------------
+AD close | `r round(cv50$Mean[2],2)` $\pm$ `r round(cv50$SD[2],2)` | `r round(cv50$Mean[1],2)` $\pm$ `r round(cv50$SD[1],2)` | `r round(cv50$Mean[3],0)` $\pm$ `r round(cv50$SD[3],0)`
+AD distant | `r round(cv50$Mean[5],2)` $\pm$ `r round(cv50$SD[5],2)` | `r round(cv50$Mean[4],2)` $\pm$ `r round(cv50$SD[4],2)` | `r round(cv50$Mean[6],0)` $\pm$ `r round(cv50$SD[6],0)`
+All | `r round(cv50$Mean[8],2)` $\pm$ `r round(cv50$SD[8],2)` | `r round(cv50$Mean[7],2)` $\pm$ `r round(cv50$SD[7],2)` | `r round(cv50$Mean[9],0)` $\pm$ `r round(cv50$SD[9],0)`
-![](figures/crossvalidation2.pdf){#fig:cv2 height=30%}
+: Results (mean and standard deviation) from 50 independent 10-fold crossvalidations {#tbl:cv}
-Correlation of predicted vs. measured values for three independent
-crossvalidations with MP2D fingerprint descriptors and local random forest
+![ Correlation of predicted vs. measured values from a randomly selected crossvalidation with MP2D fingerprint descriptors and local random forest
models.
-</div>
+](figures/crossvalidation.pdf){#fig:cv}
Discussion
==========
diff --git a/loael.md b/loael.md
index 0b22ee9..a698ce2 100644
--- a/loael.md
+++ b/loael.md
@@ -129,9 +129,9 @@ of 567 LOAEL values for 445 unique
chemical structures.
The Nestlé database can be obtained from the following GitHub links:
- - original data: [https://github.com/opentox/loael-paper/blob/submission/data/LOAEL_mg_corrected_smiles_mmol.csv](https://github.com/opentox/loael-paper/blob/submission/data/LOAEL_mg_corrected_smiles_mmol.csv)
- - unique smiles: [https://github.com/opentox/loael-paper/blob/submission/data/mazzatorta.csv](https://github.com/opentox/loael-paper/blob/submission/data/mazzatorta.csv)
- - -log10 transfomed LOAEL: [https://github.com/opentox/loael-paper/blob/submission/data/mazzatorta_log10.csv](https://github.com/opentox/loael-paper/blob/submission/data/mazzatorta_log10.csv).
+ - original data: [https://github.com/opentox/loael-paper/blob/revision/data/LOAEL_mg_corrected_smiles_mmol.csv](https://github.com/opentox/loael-paper/blob/revision/data/LOAEL_mg_corrected_smiles_mmol.csv)
+ - unique smiles: [https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta.csv](https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta.csv)
+ - -log10 transfomed LOAEL: [https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta_log10.csv](https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta_log10.csv).
### Swiss Food Safety and Veterinary Office (FSVO) database
@@ -144,9 +144,9 @@ described elsewhere [@Zarn2011, @Zarn2013]. The
FSVO-database consists of 493 rat LOAEL values for 381 unique chemical
structures. It can be obtained from the following GitHub links:
- - original data: [https://github.com/opentox/loael-paper/blob/submission/data/NOAEL-LOAEL_SMILES_rat_chron.csv](https://github.com/opentox/loael-paper/blob/submission/data/NOAEL-LOAEL_SMILES_rat_chron.csv)
- - unique smiles and mmol/kg_bw/day units: [https://github.com/opentox/loael-paper/blob/submission/data/swiss.csv](https://github.com/opentox/loael-paper/blob/submission/data/swiss.csv)
- - -log10 transfomed LOAEL: [https://github.com/opentox/loael-paper/blob/submission/data/swiss_log10.csv](https://github.com/opentox/loael-paper/blob/submission/data/swiss_log10.csv)
+ - original data: [https://github.com/opentox/loael-paper/blob/revision/data/NOAEL-LOAEL_SMILES_rat_chron.csv](https://github.com/opentox/loael-paper/blob/revision/data/NOAEL-LOAEL_SMILES_rat_chron.csv)
+ - unique smiles and mmol/kg_bw/day units: [https://github.com/opentox/loael-paper/blob/revision/data/swiss.csv](https://github.com/opentox/loael-paper/blob/revision/data/swiss.csv)
+ - -log10 transfomed LOAEL: [https://github.com/opentox/loael-paper/blob/revision/data/swiss_log10.csv](https://github.com/opentox/loael-paper/blob/revision/data/swiss_log10.csv)
### Preprocessing
@@ -167,7 +167,7 @@ significant digits. For prediction, validation and visualisation purposes
Two derived datasets were obtained from the original databases:
The [*test*
-dataset](https://github.com/opentox/loael-paper/blob/submission/data/test_log10.csv)
+dataset](https://github.com/opentox/loael-paper/blob/revision/data/test_log10.csv)
contains data from compounds that occur in both databases. LOAEL values equal
at five significant digits were considered as duplicates originating from the
same study/publication and only one instance was kept in the test dataset. The
@@ -178,7 +178,7 @@ unique chemical structures and was used for
- comparing model predictions with experimental variability.
The [*training*
-dataset](https://github.com/opentox/loael-paper/blob/submission/data/training_log10.csv)
+dataset](https://github.com/opentox/loael-paper/blob/revision/data/training_log10.csv)
is the union of the Nestlé and the FSVO databases and it was used to build
predictive models. LOAEL duplicates were removed using the same criteria as for
the test dataset. The training dataset has 998 LOAEL values
@@ -191,7 +191,7 @@ In this study we are using the modular lazar (*la*zy *s*tructure *a*ctivity
*r*elationships) framework [@Maunz2013] for model development and validation.
The complete `lazar` source code can be found on [GitHub](https://github.com/opentox/lazar).
-lazar follows the following basic [workflow](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/model.rb#L180-L257):
+lazar follows the following basic [workflow](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/model.rb#L180-L257):
For a given chemical structure lazar
@@ -210,7 +210,7 @@ modelling. Algorithms used within this study are described in the following sect
### Neighbor identification
-Similarity calculations are based on [MolPrint2D fingerprints](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/nanoparticle.rb#L17-L21)
+Similarity calculations are based on [MolPrint2D fingerprints](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/nanoparticle.rb#L17-L21)
[@doi:10.1021/ci034207y] from the OpenBabel chemoinformatics library
[@OBoyle2011].
@@ -231,7 +231,7 @@ similarities.
[//]: # https://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html#molprint2d-format
-The [chemical similarity](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/similarity.rb#L18-L20) between two compounds A and B is expressed as the
+The [chemical similarity](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/similarity.rb#L18-L20) between two compounds A and B is expressed as the
proportion between atom environments common in both structures $A \cap B$ and the
total number of atom environments $A \cup B$ (Jaccard/Tanimoto index, [@eq:jaccard]).
@@ -250,7 +250,7 @@ closely related neighbors, we follow a tiered approach:
- Similarity thresholds of 0.5 and 0.2 are the default values chosen by the software developers and remained unchanged during the course of these experiments.
Compounds with the same structure as the query structure are automatically
-[eliminated from neighbors](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/model.rb#L180-L257)
+[eliminated from neighbors](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/model.rb#L180-L257)
to obtain unbiased predictions in the presence of
duplicates.
@@ -259,7 +259,7 @@ duplicates.
Only similar compounds (*neighbors*) above the threshold are used for local
QSAR models. In this investigation we are using [weighted random forests
regression
-(RF)](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/caret.rb#L7-L78)
+(RF)](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/caret.rb#L7-L78)
for the prediction of quantitative properties. First all uninformative
fingerprints (i.e. features with identical values across all neighbors) are
removed. The remaining set of features is used as descriptors for creating
@@ -269,12 +269,12 @@ used for this purpose. Models are trained with the default `caret` settings,
optimizing the number of RF components by bootstrap resampling.
Finally the local RF model is applied to [predict the
-activity](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/model.rb#L194-L272)
+activity](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/model.rb#L194-L272)
of the query compound. The root-mean-square error (RMSE) of bootstrapped local model predictions is used
to construct 95\% prediction intervals at 1.96*RMSE. The width of the prediction interval indicates the expected prediction accuracy. The "true" value of a prediction should be with 95\% probability within the prediction interval.
If RF modelling or prediction fails, the program resorts to using the [weighted
-mean](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/regression.rb#L6-L16)
+mean](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/regression.rb#L6-L16)
of the neighbors LOAEL values, where the contribution of each neighbor is
weighted by its similarity to the query compound. In this case the prediction
is also flagged with a warning.
@@ -301,14 +301,14 @@ interval associated with each prediction.
For the comparison of experimental variability with predictive accuracies we
are using a test set of compounds that occur in both databases. Unbiased read
across predictions are obtained from the *training* dataset, by [removing *all*
-information](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/model.rb#L234-L238)
+information](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/model.rb#L234-L238)
from the test compound from the training set prior to predictions. This
procedure is hardcoded into the prediction algorithm in order to prevent
validation errors. As we have only a single test set no model or parameter
optimisations were performed in order to avoid overfitting a single dataset.
Results from 3 repeated [10-fold
-crossvalidations](https://github.com/opentox/lazar/blob/loael-paper.submission/lib/crossvalidation.rb#L85-L93)
+crossvalidations](https://github.com/opentox/lazar/blob/loael-paper.revision/lib/crossvalidation.rb#L85-L93)
with independent training/test set splits are provided as additional
information to the test set results.
@@ -353,7 +353,7 @@ frequency of functional groups from the OpenBabel FP4 fingerprint. [@fig:fg]
shows the frequency of functional groups in both databases. 139
functional groups with a frequency > 25 are depicted, the complete table for
all functional groups can be found in the supplemental
-material at [GitHub](https://github.com/opentox/loael-paper/blob/submission/data/functional-groups.csv).
+material at [GitHub](https://github.com/opentox/loael-paper/blob/revision/data/functional-groups.csv).
![Frequency of functional groups.](figures/functional-groups.pdf){#fig:fg}
@@ -480,41 +480,25 @@ dots indicate predictions close to the applicability domain (i.e. without
warnings), red dots indicate predictions far from the applicability domain
(i.e. with warnings).](figures/prediction-test-correlation.pdf){#fig:corr}
-
-
For a further assessment of model performance three independent 10-fold
cross-validations were performed. Results are summarised in [@tbl:cv] and
[@fig:cv]. All correlations of predicted with experimental values are
-statistically highly significant with a p-value < 2.2e-16. This is observed for
+statistically highly significant with a p-value < 2.2e-16. This was observed for
compounds close and more distant to the applicability domain.
-Predictions | $r^2$ | RMSE | Nr. predicted
---|-------|------|----------------
-AD close | 0.61 | 0.58 | 102/671
-AD distant | 0.45 | 0.78 | 374/671
-All | 0.47 | 0.74 | 476/671
- | | |
-AD close | 0.59 | 0.6 | 101/671
-AD distant | 0.45 | 0.77 | 376/671
-All | 0.47 | 0.74 | 477/671
- | | |
-AD close | 0.59 | 0.57 | 93/671
-AD distant | 0.43 | 0.81 | 384/671
-All | 0.45 | 0.77 | 477/671
-
-: Results from 3 independent 10-fold crossvalidations {#tbl:cv}
-<div id="fig:cv">
-![](figures/crossvalidation0.pdf){#fig:cv0 height=30%}
-![](figures/crossvalidation1.pdf){#fig:cv1 height=30%}
+Predictions | $r^2$ | RMSE |Nr. predicted
+-------------|----------|----------|----------------
+AD close | 0.6 $\pm$ 0.04 | 0.58 $\pm$ 0.02 | 97 $\pm$ 4
+AD distant | 0.43 $\pm$ 0.01 | 0.8 $\pm$ 0.01 | 380 $\pm$ 5
+All | 0.46 $\pm$ 0.01 | 0.76 $\pm$ 0.01 | 477 $\pm$ 4
-![](figures/crossvalidation2.pdf){#fig:cv2 height=30%}
+: Results (mean and standard deviation) from 50 independent 10-fold crossvalidations {#tbl:cv}
-Correlation of predicted vs. measured values for three independent
-crossvalidations with MP2D fingerprint descriptors and local random forest
+![ Correlation of predicted vs. measured values from a randomly selected crossvalidation with MP2D fingerprint descriptors and local random forest
models.
-</div>
+](figures/crossvalidation.pdf){#fig:cv}
Discussion
==========
diff --git a/loael.pdf b/loael.pdf
index 3b966b5..550e001 100644
--- a/loael.pdf
+++ b/loael.pdf
Binary files differ
diff --git a/loael.tex b/loael.tex
index 19b9895..7c30c58 100644
--- a/loael.tex
+++ b/loael.tex
@@ -212,13 +212,13 @@ following GitHub links:
\tightlist
\item
original data:
- \url{https://github.com/opentox/loael-paper/blob/submission/data/LOAEL_mg_corrected_smiles_mmol.csv}
+ \url{https://github.com/opentox/loael-paper/blob/revision/data/LOAEL_mg_corrected_smiles_mmol.csv}
\item
unique smiles:
- \url{https://github.com/opentox/loael-paper/blob/submission/data/mazzatorta.csv}
+ \url{https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta.csv}
\item
-log10 transfomed LOAEL:
- \url{https://github.com/opentox/loael-paper/blob/submission/data/mazzatorta_log10.csv}.
+ \url{https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta_log10.csv}.
\end{itemize}
\subsubsection{Swiss Food Safety and Veterinary Office (FSVO)
@@ -239,13 +239,13 @@ chemical structures. It can be obtained from the following GitHub links:
\tightlist
\item
original data:
- \url{https://github.com/opentox/loael-paper/blob/submission/data/NOAEL-LOAEL_SMILES_rat_chron.csv}
+ \url{https://github.com/opentox/loael-paper/blob/revision/data/NOAEL-LOAEL_SMILES_rat_chron.csv}
\item
unique smiles and mmol/kg\_bw/day units:
- \url{https://github.com/opentox/loael-paper/blob/submission/data/swiss.csv}
+ \url{https://github.com/opentox/loael-paper/blob/revision/data/swiss.csv}
\item
-log10 transfomed LOAEL:
- \url{https://github.com/opentox/loael-paper/blob/submission/data/swiss_log10.csv}
+ \url{https://github.com/opentox/loael-paper/blob/revision/data/swiss_log10.csv}
\end{itemize}
\subsubsection{Preprocessing}\label{preprocessing}
@@ -266,7 +266,7 @@ visualisation purposes -log10 transformations are used.
Two derived datasets were obtained from the original databases:
The
-\href{https://github.com/opentox/loael-paper/blob/submission/data/test_log10.csv}{\emph{test}
+\href{https://github.com/opentox/loael-paper/blob/revision/data/test_log10.csv}{\emph{test}
dataset} contains data from compounds that occur in both databases.
LOAEL values equal at five significant digits were considered as
duplicates originating from the same study/publication and only one
@@ -282,7 +282,7 @@ values for 155 unique chemical structures and was used for
\end{itemize}
The
-\href{https://github.com/opentox/loael-paper/blob/submission/data/training_log10.csv}{\emph{training}
+\href{https://github.com/opentox/loael-paper/blob/revision/data/training_log10.csv}{\emph{training}
dataset} is the union of the Nestlé and the FSVO databases and it was
used to build predictive models. LOAEL duplicates were removed using the
same criteria as for the test dataset. The training dataset has 998
@@ -297,7 +297,7 @@ Maunz et al. 2013) for model development and validation. The complete
\href{https://github.com/opentox/lazar}{GitHub}.
lazar follows the following basic
-\href{https://github.com/opentox/lazar/blob/loael-paper.submission/lib/model.rb\#L180-L257}{workflow}:
+\href{https://github.com/opentox/lazar/blob/loael-paper.revision/lib/model.rb\#L180-L257}{workflow}:
For a given chemical structure lazar
@@ -324,7 +324,7 @@ following sections.
\subsubsection{Neighbor identification}\label{neighbor-identification}
Similarity calculations are based on
-\href{https://github.com/opentox/lazar/blob/loael-paper.submission/lib/nanoparticle.rb\#L17-L21}{MolPrint2D
+\href{https://github.com/opentox/lazar/blob/loael-paper.revision/lib/nanoparticle.rb\#L17-L21}{MolPrint2D
fingerprints} (Bender et al. 2004) from the OpenBabel chemoinformatics
library (OBoyle et al. 2011).
@@ -345,7 +345,7 @@ atom environments of a compound, which can be used to calculate chemical
similarities.
The
-\href{https://github.com/opentox/lazar/blob/loael-paper.submission/lib/similarity.rb\#L18-L20}{chemical
+\href{https://github.com/opentox/lazar/blob/loael-paper.revision/lib/similarity.rb\#L18-L20}{chemical
similarity} between two compounds A and B is expressed as the proportion
between atom environments common in both structures \(A \cap B\) and the
total number of atom environments \(A \cup B\) (Jaccard/Tanimoto index,
@@ -377,7 +377,7 @@ absence of closely related neighbors, we follow a tiered approach:
Compounds with the same structure as the query structure are
automatically
-\href{https://github.com/opentox/lazar/blob/loael-paper.submission/lib/model.rb\#L180-L257}{eliminated
+\href{https://github.com/opentox/lazar/blob/loael-paper.revision/lib/model.rb\#L180-L257}{eliminated
from neighbors} to obtain unbiased predictions in the presence of
duplicates.
@@ -386,7 +386,7 @@ predictions}\label{local-qsar-models-and-predictions}
Only similar compounds (\emph{neighbors}) above the threshold are used
for local QSAR models. In this investigation we are using
-\href{https://github.com/opentox/lazar/blob/loael-paper.submission/lib/caret.rb\#L7-L78}{weighted
+\href{https://github.com/opentox/lazar/blob/loael-paper.revision/lib/caret.rb\#L7-L78}{weighted
random forests regression (RF)} for the prediction of quantitative
properties. First all uninformative fingerprints (i.e.~features with
identical values across all neighbors) are removed. The remaining set of
@@ -398,7 +398,7 @@ settings, optimizing the number of RF components by bootstrap
resampling.
Finally the local RF model is applied to
-\href{https://github.com/opentox/lazar/blob/loael-paper.submission/lib/model.rb\#L194-L272}{predict
+\href{https://github.com/opentox/lazar/blob/loael-paper.revision/lib/model.rb\#L194-L272}{predict
the activity} of the query compound. The root-mean-square error (RMSE)
of bootstrapped local model predictions is used to construct 95\%
prediction intervals at 1.96*RMSE. The width of the prediction interval
@@ -407,7 +407,7 @@ prediction should be with 95\% probability within the prediction
interval.
If RF modelling or prediction fails, the program resorts to using the
-\href{https://github.com/opentox/lazar/blob/loael-paper.submission/lib/regression.rb\#L6-L16}{weighted
+\href{https://github.com/opentox/lazar/blob/loael-paper.revision/lib/regression.rb\#L6-L16}{weighted
mean} of the neighbors LOAEL values, where the contribution of each
neighbor is weighted by its similarity to the query compound. In this
case the prediction is also flagged with a warning.
@@ -436,7 +436,7 @@ For the comparison of experimental variability with predictive
accuracies we are using a test set of compounds that occur in both
databases. Unbiased read across predictions are obtained from the
\emph{training} dataset, by
-\href{https://github.com/opentox/lazar/blob/loael-paper.submission/lib/model.rb\#L234-L238}{removing
+\href{https://github.com/opentox/lazar/blob/loael-paper.revision/lib/model.rb\#L234-L238}{removing
\emph{all} information} from the test compound from the training set
prior to predictions. This procedure is hardcoded into the prediction
algorithm in order to prevent validation errors. As we have only a
@@ -444,7 +444,7 @@ single test set no model or parameter optimisations were performed in
order to avoid overfitting a single dataset.
Results from 3 repeated
-\href{https://github.com/opentox/lazar/blob/loael-paper.submission/lib/crossvalidation.rb\#L85-L93}{10-fold
+\href{https://github.com/opentox/lazar/blob/loael-paper.revision/lib/crossvalidation.rb\#L85-L93}{10-fold
crossvalidations} with independent training/test set splits are provided
as additional information to the test set results.
@@ -494,7 +494,7 @@ fingerprint. Figure~\ref{fig:fg} shows the frequency of functional
groups in both databases. 139 functional groups with a frequency
\textgreater{} 25 are depicted, the complete table for all functional
groups can be found in the supplemental material at
-\href{https://github.com/opentox/loael-paper/blob/submission/data/functional-groups.csv}{GitHub}.
+\href{https://github.com/opentox/loael-paper/blob/revision/data/functional-groups.csv}{GitHub}.
\begin{figure}
\centering
@@ -660,13 +660,13 @@ For a further assessment of model performance three independent 10-fold
cross-validations were performed. Results are summarised in
Table~\ref{tbl:cv} and Figure~\ref{fig:cv}. All correlations of
predicted with experimental values are statistically highly significant
-with a p-value \textless{} 2.2e-16. This is observed for compounds close
-and more distant to the applicability domain.
+with a p-value \textless{} 2.2e-16. This was observed for compounds
+close and more distant to the applicability domain.
\hypertarget{tbl:cv}{}
\begin{longtable}[]{@{}llll@{}}
-\caption{\label{tbl:cv}Results from 3 independent 10-fold
-crossvalidations }\tabularnewline
+\caption{\label{tbl:cv}Results (mean and standard deviation) from 50
+independent 10-fold crossvalidations }\tabularnewline
\toprule
Predictions & \(r^2\) & RMSE & Nr. predicted\tabularnewline
\midrule
@@ -675,34 +675,21 @@ Predictions & \(r^2\) & RMSE & Nr. predicted\tabularnewline
Predictions & \(r^2\) & RMSE & Nr. predicted\tabularnewline
\midrule
\endhead
-AD close & 0.61 & 0.58 & 102/671\tabularnewline
-AD distant & 0.45 & 0.78 & 374/671\tabularnewline
-All & 0.47 & 0.74 & 476/671\tabularnewline
-& &\tabularnewline
-AD close & 0.59 & 0.6 & 101/671\tabularnewline
-AD distant & 0.45 & 0.77 & 376/671\tabularnewline
-All & 0.47 & 0.74 & 477/671\tabularnewline
-& &\tabularnewline
-AD close & 0.59 & 0.57 & 93/671\tabularnewline
-AD distant & 0.43 & 0.81 & 384/671\tabularnewline
-All & 0.45 & 0.77 & 477/671\tabularnewline
+AD close & 0.6 \(\pm\) 0.04 & 0.58 \(\pm\) 0.02 & 97 \(\pm\)
+4\tabularnewline
+AD distant & 0.43 \(\pm\) 0.01 & 0.8 \(\pm\) 0.01 & 380 \(\pm\)
+5\tabularnewline
+All & 0.46 \(\pm\) 0.01 & 0.76 \(\pm\) 0.01 & 477 \(\pm\)
+4\tabularnewline
\bottomrule
\end{longtable}
\begin{figure}
-
-\subfloat[]{\includegraphics[height=0.30000\textwidth]{figures/crossvalidation0.pdf}\label{fig:cv0}}
-
-\subfloat[]{\includegraphics[height=0.30000\textwidth]{figures/crossvalidation1.pdf}\label{fig:cv1}}
-
-\subfloat[]{\includegraphics[height=0.30000\textwidth]{figures/crossvalidation2.pdf}\label{fig:cv2}}
-
-\caption{Correlation of predicted vs.~measured values for three
-independent crossvalidations with MP2D fingerprint descriptors and local
-random forest models.}
-
-\label{fig:cv}
-
+\centering
+\includegraphics{figures/crossvalidation.pdf}
+\caption{Correlation of predicted vs.~measured values from a randomly
+selected crossvalidation with MP2D fingerprint descriptors and local
+random forest models.}\label{fig:cv}
\end{figure}
\section{Discussion}\label{discussion}
diff --git a/scripts/50-crossvalidations.rb b/scripts/50-crossvalidations.rb
new file mode 100755
index 0000000..fa928b2
--- /dev/null
+++ b/scripts/50-crossvalidations.rb
@@ -0,0 +1,14 @@
+#!/usr/bin/env ruby
+require_relative '../../lazar/lib/lazar'
+include OpenTox
+
+file = ARGV[0]
+dataset = Dataset.from_csv_file file
+model = Model::LazarRegression.create(training_dataset: dataset)
+
+File.open("data/50cv.ids","w+") do |cvids|
+ (0..49).each do |i|
+ cv = Validation::RegressionCrossValidation.create model
+ cvids.puts cv.id
+ end
+end
diff --git a/scripts/50cv-table.rb b/scripts/50cv-table.rb
new file mode 100755
index 0000000..686f16c
--- /dev/null
+++ b/scripts/50cv-table.rb
@@ -0,0 +1,51 @@
+#!/usr/bin/env ruby
+require_relative '../../lazar/lib/lazar'
+include OpenTox
+
+table = {}
+table["close"] = { "rmse" => [], "r_squared" => [], "nr_predicted" => [] }
+table["distant"] = { "rmse" => [], "r_squared" => [], "nr_predicted" => [] }
+table["all"] = { "rmse" => [], "r_squared" => [], "nr_predicted" => [] }
+
+File.open(ARGV[0]).each_line do |id|
+ cv = Validation::RegressionCrossValidation.find id.chomp
+ rmse = {"close" => 0, "distant" => 0, "all" => 0}
+ x = {"close" => [], "distant" => [], "all" => []}
+ y = {"close" => [], "distant" => [], "all" => []}
+ cv.predictions.each do |cid,pred|
+ warnings = false
+ warnings = true if pred["warnings"] and !pred["warnings"].empty?
+ if pred[:value] #and pred[:measurements]
+ if warnings
+ x["distant"] << pred[:measurements].median
+ y["distant"] << pred[:value]
+ else
+ x["close"] << pred[:measurements].median
+ y["close"] << pred[:value]
+ end
+ x["all"] << pred[:measurements].median
+ y["all"] << pred[:value]
+ end
+ end
+ ["close","distant","all"].each do |cat|
+ R.assign "measurement", x[cat]
+ R.assign "prediction", y[cat]
+ R.eval "r <- cor(measurement,prediction,use='pairwise')"
+ R.eval "rmse <- sqrt(mean((prediction - measurement)^2))"
+ table[cat]["r_squared"] << R.eval("r").to_ruby**2
+ table[cat]["rmse"] << R.eval("rmse").to_ruby
+ table[cat]["nr_predicted"] << y[cat].size
+ end
+end
+
+File.open("data/50cv.csv","w+") do |f|
+ f.puts("AD,Param,Mean,SD")
+ table.each do |dist,data|
+ data.each do |name,values|
+ R.assign "x", values
+ R.eval "sd <- sd(x)"
+ f.puts "#{dist},#{name},#{values.mean},#{R.eval("sd").to_ruby}"
+ end
+ end
+end
+
diff --git a/scripts/crossvalidation-plots.R b/scripts/crossvalidation-plots.R
index de713f1..2511fdf 100755
--- a/scripts/crossvalidation-plots.R
+++ b/scripts/crossvalidation-plots.R
@@ -2,7 +2,6 @@
library(ggplot2)
-nr = commandArgs(TRUE)[1]
-data = read.csv(paste("data/training_log10-cv-",nr,".csv",sep=""))
+data = read.csv(paste("data/training_log10-cv.csv",sep=""))
img = qplot(LOAEL_predicted,LOAEL_measured_median,data=data,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",colour=Warnings) + geom_point() + geom_abline(intercept=0.0) + xlim(-2,4.5) + ylim(-2,4.5) + scale_color_manual(name = "Applicability domain",values=c("#00BFC4", "#F8766D"), breaks=c(TRUE,FALSE), labels=c("distant","close"))
-ggsave(file=paste('figures/crossvalidation',nr,'.pdf',sep=""), plot=img,width=12, height=8)
+ggsave(file='figures/crossvalidation.pdf', plot=img,width=12, height=8)
diff --git a/scripts/crossvalidation-table.rb b/scripts/crossvalidation-table.rb
index 499b166..1ea5894 100755
--- a/scripts/crossvalidation-table.rb
+++ b/scripts/crossvalidation-table.rb
@@ -1,9 +1,10 @@
#!/usr/bin/env ruby
require_relative '../../lazar/lib/lazar'
include OpenTox
-require 'yaml'
-csv_file = ARGV[0].sub(/id$/,"csv")
-cv = Validation::RegressionCrossValidation.find File.read(ARGV[0]).chomp
+
+id = File.open(ARGV[0]).readlines.sample.chomp # random cv
+csv_file = "data/training_log10-cv.csv"
+cv = Validation::RegressionCrossValidation.find id
data = []
cv.predictions.each do |cid,p|
smi = Compound.find(cid).smiles
diff --git a/scripts/crossvalidation.rb b/scripts/crossvalidation.rb
index 6deca60..27f4203 100755
--- a/scripts/crossvalidation.rb
+++ b/scripts/crossvalidation.rb
@@ -5,7 +5,7 @@ require 'yaml'
name = File.basename ARGV[0], ".csv"
file = File.join "data",ARGV[0]
dataset = Dataset.from_csv_file file
-model = Model::LazarRegression.create(training_dataset: dataset)#, algorithms: { :prediction => {:method => "Algorithm::Caret.rf"}, :similarity => { :min => 0.5 }})
+model = Model::LazarRegression.create(training_dataset: dataset)
id_file = File.join("data",ARGV[0].sub(/.csv/,"-cv-#{ARGV[1]}.id"))
cv = Validation::RegressionCrossValidation.create model
File.open(id_file,"w+"){|f| f.puts cv.id}
diff --git a/scripts/test-prediction-plot.R b/scripts/test-prediction-plot.R
index dddf91a..ddd908b 100755
--- a/scripts/test-prediction-plot.R
+++ b/scripts/test-prediction-plot.R
@@ -6,6 +6,6 @@ data = read.csv("data/predictions-measurements.csv",header=T)
data$SMILES <- reorder(data$SMILES,data$LOAEL)
img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),color=Origin))
img <- img + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) + theme(legend.title=element_blank())
-img <- img + geom_point() + scale_color_manual(values=c("#619CFF", "#00BFC4", "#F8766D"))
+img <- img + geom_point() + scale_color_manual(values=c("#000000", "#00BFC4", "#F8766D"))
ggsave(file='figures/test-prediction.pdf', plot=img,width=12, height=8)