Created new feature dataset with feature selection algo and updated

dataset.yaml

9 files changed, 5392 insertions, 5392 deletions

diff --git a/cv/data/csv/FHM_constitutional.csv b/cv/data/csv/FHM_constitutional.csv
index b3d3da1..3a08a68 100644
--- a/cv/data/csv/FHM_constitutional.csv
+++ b/cv/data/csv/FHM_constitutional.csv
@@ -1,568 +1,568 @@
-SMILES,nAromBond,nB,nAtom,nRotB,MLogP,XLogP,LipinskiFailures,nAtomLC,nHBDon,ALogP,nAtomLAC,AMR,ALogp2,nAtomP,naAromAtom
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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 5d53192..e2f4c84 100644
--- a/cv/data/csv/FHM_electronic_cpsa.csv
+++ b/cv/data/csv/FHM_electronic_cpsa.csv
@@ -1,568 +1,568 @@
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\ No newline at end of file
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+InChI%3D1S%2FC3H6O2.Na%2Fc1-2-3%284%295%3B%2Fh2H2%2C1H3%2C%28H%2C4%2C5%29%3B%2Fq%3B%2B1%2Fp-1,,,,33.8179664611816,7.38203477859497,,,,2.0,,,,
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+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,278.560821533203,94.3938446044922,20.434009552002,18.5683097839355,13.5516910552979,0.0319521240890026,0.61592823266983,7.582763671875,1.0,0.222987800836563,326.551483154297,60.3017578125,5.13026475906372
\ No newline at end of file
diff --git a/cv/data/csv/FHM_topological.csv b/cv/data/csv/FHM_topological.csv
index 25c3fab..32417e2 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_constitutional.csv b/cv/data/csv/LOAEL_constitutional.csv
index a2244bc..6b51b11 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 0044950..c898ef4 100644
--- a/cv/data/csv/LOAEL_electronic_cpsa.csv
+++ b/cv/data/csv/LOAEL_electronic_cpsa.csv
@@ -1,440 +1,440 @@
-SMILES,bpol,RNCG,WNSA-1,DPSA-2,PNSA-3,PPSA-3,RPSA,TPSA,RNCS,WNSA-2,apol,RPCG,WNSA-3,DPSA-3,RPCS,RHSA,THSA,WPSA-1,WPSA-2,WPSA-3,nHBAcc,FNSA-1,FPSA-1,nHBDon,FNSA-2,FPSA-2,PNSA-1,PPSA-1,FNSA-3,FPSA-3,DPSA-1,PNSA-2,PPSA-2
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+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,346.449951171875,23.4679298400879,18.3120708465576,3.0277259349823,0.0208922326564789,0.497277528047562,0.979107797145844,0.435554623603821,7.39256000518799,0.0305160600692034
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,577.630676269531,52.3634796142578,28.3505191802979,0.959405541419983,0.156343519687653,0.18643781542778,0.843656480312347,1.1940211057663,107.044540405273,0.0319631509482861
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,903.83740234375,27.6407585144043,9.07924175262451,7.71295881271362,0.0,10.4011516571045,1.0,0.630548477172852,0.0,0.0638144165277481
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,435.9677734375,29.3011379241943,10.2588634490967,14.2974767684937,0.0,0.541153848171234,1.0,0.309217184782028,0.0,0.0304539054632187
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,325.895233154297,29.6115169525146,15.9924840927124,7.15331315994263,0.377588272094727,0.71937882900238,0.622411727905273,1.06715369224548,197.705490112305,0.0474766492843628
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,466.980865478516,36.96630859375,30.8576908111572,3.34770512580872,0.145016893744469,1.04364454746246,0.85498309135437,1.23550248146057,79.2063751220703,0.0376464314758778
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index f7eccca..9bf6256 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
diff --git a/cv/data/csv/MDD_constitutional.csv b/cv/data/csv/MDD_constitutional.csv
index e098c67..8240a8d 100644
--- a/cv/data/csv/MDD_constitutional.csv
+++ b/cv/data/csv/MDD_constitutional.csv
@@ -1,1196 +1,1196 @@
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\ No newline at end of file
diff --git a/cv/data/csv/MDD_electronic_cpsa.csv b/cv/data/csv/MDD_electronic_cpsa.csv
index 18e61e2..0739616 100644
--- a/cv/data/csv/MDD_electronic_cpsa.csv
+++ b/cv/data/csv/MDD_electronic_cpsa.csv
@@ -1,1196 +1,1196 @@
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\ No newline at end of file
diff --git a/cv/data/datasets.yaml b/cv/data/datasets.yaml
index 196ef48..f5151b3 100644
--- a/cv/data/datasets.yaml
+++ b/cv/data/datasets.yaml
@@ -2,16 +2,16 @@
 
   "MDD": {
     "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/6248",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6250",
-    "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6881",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6848",
+    "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6903",
     "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6251"
   },
   
   "FHM": {
     "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/6244",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6246",
-    "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6883",
-    "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6247"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6841",
+    "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6899",
+    "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6847"
   },
   
   "RAT": {
@@ -34,9 +34,9 @@
 
   "LOAEL": {
     "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/6576",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6714",
-    "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6716",
-    "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6893"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6835",
+    "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6833",
+    "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6905"
   }