Created new feature datasets (nominal features removed) with rfe

(method='repeatedcv', repeats=20, number=10,  ntree=200).

21 files changed, 9491 insertions, 9503 deletions

diff --git a/cv/data/csv/FHM_all_pc.csv b/cv/data/csv/FHM_all_pc.csv
index 137187b..23bb709 100644
--- a/cv/data/csv/FHM_all_pc.csv
+++ b/cv/data/csv/FHM_all_pc.csv
@@ -1,536 +1,536 @@
-SMILES,Weta1.unity,C1SP2,ATSm5,fragC,BCUTw-1h,FNSA-1,WT.unity,FNSA-2,khs.dssC,BCUTc-1l,PNSA-1,khs.dsCH,PNSA-2,ALogP,Wnu1.unity,MolarRefractivity,ATSp1,Wnu2.unity,nHBAcc,ALogp2,MDEC-33,FPSA-1,nAtomP,XLogP,PPSA-1,ECCEN,ATSc1,MDEC-23,khs.sssN,khs.aasC,Wlambda3.unity,ATSc2,DPSA-1,RNCG,WNSA-1,KierShape3,ATSc3,VP-0,ATSc4,MolecularWeight,LogP
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\ No newline at end of file
diff --git a/cv/data/csv/FHM_constitutional.csv b/cv/data/csv/FHM_constitutional.csv
index 747471b..3954f18 100644
--- a/cv/data/csv/FHM_constitutional.csv
+++ b/cv/data/csv/FHM_constitutional.csv
@@ -1,536 +1,536 @@
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\ No newline at end of file
diff --git a/cv/data/csv/FHM_electronic_cpsa.csv b/cv/data/csv/FHM_electronic_cpsa.csv
index 8d66e71..4642c6f 100644
--- a/cv/data/csv/FHM_electronic_cpsa.csv
+++ b/cv/data/csv/FHM_electronic_cpsa.csv
@@ -1,536 +1,536 @@
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\ No newline at end of file
diff --git a/cv/data/csv/FHM_joelib.csv b/cv/data/csv/FHM_joelib.csv
index 68e37a5..2fcccb2 100644
--- a/cv/data/csv/FHM_joelib.csv
+++ b/cv/data/csv/FHM_joelib.csv
@@ -1,536 +1,536 @@
-SMILES,RotatableBonds,LogP,HydrophobicGroups,GraphShapeCoefficient,FractionRotatableBonds,HeteroCycles,KierShape1,TopologicalDiameter,KierShape2,PolarSurfaceArea,HBD1,KierShape3,MolarRefractivity,MolecularWeight
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\ No newline at end of file
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\ No newline at end of file
diff --git a/cv/data/csv/FHM_topological.csv b/cv/data/csv/FHM_topological.csv
index 9300a1b..ee42f1a 100644
--- a/cv/data/csv/FHM_topological.csv
+++ b/cv/data/csv/FHM_topological.csv
@@ -1,536 +1,536 @@
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\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_all_pc.csv b/cv/data/csv/LOAEL_all_pc.csv
index a20e7e9..b9f70ed 100644
--- a/cv/data/csv/LOAEL_all_pc.csv
+++ b/cv/data/csv/LOAEL_all_pc.csv
@@ -1,440 +1,440 @@
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\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_constitutional.csv b/cv/data/csv/LOAEL_constitutional.csv
index 666897a..5e557ca 100644
--- a/cv/data/csv/LOAEL_constitutional.csv
+++ b/cv/data/csv/LOAEL_constitutional.csv
@@ -1,440 +1,440 @@
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\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_electronic_cpsa.csv b/cv/data/csv/LOAEL_electronic_cpsa.csv
index 6e05577..f0d501f 100644
--- a/cv/data/csv/LOAEL_electronic_cpsa.csv
+++ b/cv/data/csv/LOAEL_electronic_cpsa.csv
@@ -1,440 +1,440 @@
-SMILES,FNSA-3,DPSA-1,bpol,FPSA-3,RNCS,RPCG,THSA
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-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,-0.00903143640607595,362.192626953125,28.0105533599854,0.0339683033525944,2.16322684288025,0.0509170144796371,451.986206054688
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-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,-0.0760288760066032,179.779876708984,37.3585548400879,0.0573301054537296,2.06120038032532,0.0887908041477203,517.057067871094
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\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_joelib.csv b/cv/data/csv/LOAEL_joelib.csv
index 7143b78..141717b 100644
--- a/cv/data/csv/LOAEL_joelib.csv
+++ b/cv/data/csv/LOAEL_joelib.csv
@@ -1,440 +1,440 @@
-SMILES,HBD2,NumberOfHal,KierShape2,MolarRefractivity,KierShape3,HBA1,GraphShapeCoefficient,NumberOfAtoms,HeavyBonds,HBA2,AliphaticOHGroups,RotatableBonds,ZagrebIndex1,FractionRotatableBonds,MolecularWeight,NumberOfBonds,AromaticBonds,LogP,PolarSurfaceArea,KierShape1
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\ No newline at end of file
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\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index 312e202..cb583d4 100644
--- a/cv/data/csv/LOAEL_topological.csv
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -1,440 +1,440 @@
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\ No newline at end of file
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\ No newline at end of file
diff --git a/cv/data/csv/MOU_all_pc.csv b/cv/data/csv/MOU_all_pc.csv
index 9acb4af..0243b8a 100644
--- a/cv/data/csv/MOU_all_pc.csv
+++ b/cv/data/csv/MOU_all_pc.csv
@@ -1,402 +1,402 @@
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\ No newline at end of file
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\ No newline at end of file
diff --git a/cv/data/csv/MOU_constitutional.csv b/cv/data/csv/MOU_constitutional.csv
index efb0440..9b8b34a 100644
--- a/cv/data/csv/MOU_constitutional.csv
+++ b/cv/data/csv/MOU_constitutional.csv
@@ -1,402 +1,402 @@
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\ No newline at end of file
diff --git a/cv/data/csv/MOU_electronic_cpsa.csv b/cv/data/csv/MOU_electronic_cpsa.csv
index 905cca7..54fbd28 100644
--- a/cv/data/csv/MOU_electronic_cpsa.csv
+++ b/cv/data/csv/MOU_electronic_cpsa.csv
@@ -1,402 +1,402 @@
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\ No newline at end of file
diff --git a/cv/data/csv/MOU_joelib.csv b/cv/data/csv/MOU_joelib.csv
index d2377cd..b283f5c 100644
--- a/cv/data/csv/MOU_joelib.csv
+++ b/cv/data/csv/MOU_joelib.csv
@@ -1,402 +1,402 @@
-SMILES,HeteroCycles,HBA2,TopologicalDiameter,FractionRotatableBonds,ZagrebIndex1,NumberOfBonds,AromaticBonds,MolarRefractivity,NumberOfHal,HeavyBonds,MolecularWeight,PolarSurfaceArea,KierShape1,NumberOfAtoms,KierShape2,KierShape3,AliphaticOHGroups,RotatableBonds,LogP,HBA1
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\ No newline at end of file
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\ No newline at end of file
diff --git a/cv/data/csv/MOU_topological.csv b/cv/data/csv/MOU_topological.csv
index 9a762e7..a308c6c 100644
--- a/cv/data/csv/MOU_topological.csv
+++ b/cv/data/csv/MOU_topological.csv
@@ -1,402 +1,402 @@
-SMILES,SP-7,SC-3,TopoPSA,SPC-6,khs.ssNH,SCH-6,SCH-7,VP-0,SC-4,VP-1,SC-5,ECCEN,VCH-5,VP-2,khs.sOH,C3SP3,VP-3,VCH-6,khs.aasC,Zagreb,VCH-7,VP-4,khs.sCH3,ATSm1,VP-5,MDEC-11,ATSm2,MDEN-13,MDEC-12,MDEC-33,MDEC-13,VP-6,ATSm3,MDEC-14,ATSm4,VP-7,khs.sCl,VPC-4,khs.ssO,VC-3,ATSm5,ATSc1,SP-0,VPC-5,Kier1,ATSc2,VC-5,SP-1,VPC-6,Kier2,ATSc3,SP-2,khs.dsN,fragC,ATSp1,khs.ssCH2,ATSc4,Kier3,khs.sssN,MDEO-12,ATSp2,SP-3,khs.aaCH,ATSc5,WPATH,C1SP2,C2SP2,ATSp3,SP-4,MDEN-23,MDEC-22,C2SP3,khs.dO,ATSp4,SP-5,SPC-4,MDEC-23,C1SP3,WPOL,ATSp5,khs.dssC,SP-6,SPC-5
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\ No newline at end of file
diff --git a/cv/data/csv/RAT_all_pc.csv b/cv/data/csv/RAT_all_pc.csv
index b368db6..30dc19f 100644
--- a/cv/data/csv/RAT_all_pc.csv
+++ b/cv/data/csv/RAT_all_pc.csv
@@ -1,512 +1,512 @@
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\ No newline at end of file
diff --git a/cv/data/csv/RAT_constitutional.csv b/cv/data/csv/RAT_constitutional.csv
index caf4097..2e6a9cf 100644
--- a/cv/data/csv/RAT_constitutional.csv
+++ b/cv/data/csv/RAT_constitutional.csv
@@ -1,512 +1,512 @@
-SMILES,MLogP,XLogP,nAtomP,nRotB,nB,nAromBond,AMR,nAtom,nAtomLC,ALogP
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\ No newline at end of file
diff --git a/cv/data/csv/RAT_electronic_cpsa.csv b/cv/data/csv/RAT_electronic_cpsa.csv
index c517f45..d89ceb9 100644
--- a/cv/data/csv/RAT_electronic_cpsa.csv
+++ b/cv/data/csv/RAT_electronic_cpsa.csv
@@ -1,512 +1,512 @@
-SMILES,apol,RNCS,RPSA,RPCG,RPCS,nHBAcc,THSA,RHSA,FNSA-1,PPSA-1,PNSA-1,FNSA-2,FNSA-3,DPSA-1,FPSA-1,DPSA-2,WNSA-1,PNSA-3,FPSA-2,FPSA-3,WNSA-3,RNCG,bpol
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\ No newline at end of file
diff --git a/cv/data/csv/RAT_joelib.csv b/cv/data/csv/RAT_joelib.csv
index 74ffc41..bf35805 100644
--- a/cv/data/csv/RAT_joelib.csv
+++ b/cv/data/csv/RAT_joelib.csv
@@ -1,512 +1,512 @@
-SMILES,RotatableBonds,ZagrebIndex1,FractionRotatableBonds,NumberOfBonds,HeteroCycles,MolecularWeight,PolarSurfaceArea,KierShape1,MolarRefractivity,HBD1,KierShape2,KierShape3,GraphShapeCoefficient,NumberOfAtoms,HeavyBonds,AromaticBonds,HBA1,AcidicGroups,HBA2,LogP
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\ No newline at end of file
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\ No newline at end of file
diff --git a/cv/data/csv/RAT_topological.csv b/cv/data/csv/RAT_topological.csv
index 2e8bf00..a25aa09 100644
--- a/cv/data/csv/RAT_topological.csv
+++ b/cv/data/csv/RAT_topological.csv
@@ -1,512 +1,512 @@
-SMILES,khs.ssO,ATSc1,VP-1,VPC-4,WPOL,ATSc2,VPC-5,ATSc3,VP-3,SP-0,Kier1,fragC,ATSc4,VP-4,ATSp1,khs.dsN,Kier2,SP-2,Zagreb,Kier3,ATSc5,SP-3,MDEO-12,ATSp3,C1SP2,VP-6,MDEN-23,khs.aasC,SPC-4,C1SP3,WPATH,MDEC-23,SPC-5,VP-7,SP-4,SPC-6,SCH-5,VC-3,SP-5,TopoPSA,SCH-6,khs.sssN,SP-6,SCH-7,VC-5,SP-7,SC-3,ECCEN,C2SP2,VCH-5,SC-4,khs.sOH,C2SP3,VCH-6,khs.dO,SC-5,ATSm1,khs.ssCH2,VCH-7,ATSm2,MDEN-33,ATSm3,MDEC-12,MDEC-33,khs.ddsN,MDEC-13,khs.aaCH,ATSm4,khs.sssCH,VP-0,ATSm5,khs.sCl
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\ No newline at end of file
diff --git a/cv/data/datasets.yaml b/cv/data/datasets.yaml
index da0a48c..ce936a5 100644
--- a/cv/data/datasets.yaml
+++ b/cv/data/datasets.yaml
@@ -1,57 +1,45 @@
 {
-
-  "MDD": {
-    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/14"  #,
-#    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/",
-#    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/",
-#    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/",
-#    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/",
-#    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/",
-#    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/"
-  },
-  
   "FHM": {
-    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/6",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/76153",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/76156",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/76154",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/46238",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/76155",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/76157"
-  },
-  
-  "RAT": {
-    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/7",
-    "training": "http://toxcreate3.in-silico.ch:8080/dataset/12",
-    "test": "http://toxcreate3.in-silico.ch:8080/dataset/13",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/76158",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/76161",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/76159",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/52151",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/76160",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/76162"
-  },
-
-  "MOU": {
-    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/8",
-    "training": "http://toxcreate3.in-silico.ch:8080/dataset/10",
-    "test": "http://toxcreate3.in-silico.ch:8080/dataset/11",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/76168",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/76171",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/76169",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49337",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/76170",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/76172"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/84455",
+      "topological": "http://toxcreate3.in-silico.ch:8080/dataset/84456",
+      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/6",
+      "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/84457",
+      "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/46238",
+      "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/84458",
+      "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/84459"
   },
-
-  "LOAEL": {
-    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/9",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/76163",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/76166",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/76164",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49285",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/76165",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/76167"
-  }
-
+    "MDD": {
+      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/14"
+    },
+    "RAT": {
+      "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/84460",
+      "topological": "http://toxcreate3.in-silico.ch:8080/dataset/84461",
+      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/7",
+      "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/84462",
+      "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/52151",
+      "training": "http://toxcreate3.in-silico.ch:8080/dataset/12",
+      "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/84463",
+      "test": "http://toxcreate3.in-silico.ch:8080/dataset/13",
+      "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/84464"
+    },
+    "LOAEL": {
+      "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/84465",
+      "topological": "http://toxcreate3.in-silico.ch:8080/dataset/84466",
+      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/9",
+      "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/84467",
+      "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49285",
+      "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/84468",
+      "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/84469"
+    },
+    "MOU": {
+      "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/84470",
+      "topological": "http://toxcreate3.in-silico.ch:8080/dataset/84471",
+      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/8",
+      "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/84472",
+      "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49337",
+      "training": "http://toxcreate3.in-silico.ch:8080/dataset/10",
+      "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/84473",
+      "test": "http://toxcreate3.in-silico.ch:8080/dataset/11",
+      "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/84474"
+    }
 }