Created selected feature datasets (with rfe) for all pc descriptors and all

datasets (but MDD)

5 files changed, 1932 insertions, 1927 deletions

diff --git a/cv/data/csv/FHM_all_pc.csv b/cv/data/csv/FHM_all_pc.csv
index 64a5527..1201ffe 100644
--- a/cv/data/csv/FHM_all_pc.csv
+++ b/cv/data/csv/FHM_all_pc.csv
@@ -1,568 +1,568 @@
-SMILES,fragC,nAtomLC,nB,ALogP,PPSA-1,nRotB,khs.dsCH,TopoPSA,WPSA-1,WNSA-1,MLogP,ATSc1,apol,XLogP,ATSc2,ATSm1,bpol,FPSA-3,RNCG,ATSm2,ATSc3,ATSp5,C2SP3,RNCS,nHBAcc,AMR,ATSc4,RPCG,THSA,nAtom,ALogp2,PNSA-1,RPCS,nAtomP
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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_all_pc.csv b/cv/data/csv/LOAEL_all_pc.csv
index 1dbdb3f..b059089 100644
--- a/cv/data/csv/LOAEL_all_pc.csv
+++ b/cv/data/csv/LOAEL_all_pc.csv
@@ -1,440 +1,440 @@
-SMILES,ATSc5,VPC-4,THSA,ALogP,apol,bpol,XLogP,RNCS,RPSA,AMR,RPCS,khs.sOH,RHSA,nAtomP,ATSc3,FPSA-2,TPSA,FPSA-3
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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 53d6048..2bab628 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/RAT_all_pc.csv b/cv/data/csv/RAT_all_pc.csv
index cfcab84..07f4642 100644
--- a/cv/data/csv/RAT_all_pc.csv
+++ b/cv/data/csv/RAT_all_pc.csv
@@ -1,512 +1,512 @@
-SMILES,C1SP3,ATSm4,MDEN-23,MDEC-22,nRotB,FNSA-3,SCH-5,ATSm5,RNCS,SP-3,MDEC-23,SCH-6,TPSA,bpol,RPCS,RHSA,ATSc1,VC-3,SCH-7,SP-6,Kier1,ATSc2,FPSA-1,PNSA-3,Kier2,ATSc3,FPSA-2,ATSp1,Kier3,ATSc4,FPSA-3,DPSA-1,VC-5,ATSp2,ATSc5,SC-3,MDEO-11,nHBAcc,RNCG,SC-4,MDEO-12,nAtomP,SC-5,AMR,MDEC-11,RPCG,PPSA-3,MDEC-12,MLogP,MDEC-33,MDEC-13,SPC-6,ALogP,nAtom,THSA,VPC-4,RPSA,VCH-5,ECCEN,ALogp2,VCH-6,apol,fragC,VCH-7,ATSm1,FNSA-1,nB,VP-3,ATSm2,WPSA-3,C1SP2,ATSm3,TopoPSA,XLogP
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+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,1.6624107361,4.0,13.118483543396,202.669052124023,0.134284555912018,344.18798828125,0.0,0.0,1.56253528594971,0.142807096242905,0.7600796819,3.29532432556152,487.7451171875,0.0,0.0,1.0,0.7904022932,0.0680413842,2.09454011917114,0.79441624879837,0.205583781003952,0.2041241527,0.0240562614,1.92599999904633,1.6509636641,67.0,0.346512407064438,1.6509636641,0.0,0.0721687824,0.0,5.8538007736,-0.0102966008707881,2.45000004768372,0.0,9.0,0.0,6.0,3.70947599411011,0.0278167743235826,5.0310001373291,0.5044733286,0.0,-3.54396629333496,9.57419967651367,2.7222223282,0.0,0.4553418159,1.7041419744,16.5062999725342,0.0,0.0
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+InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,5.6329622269,66.1468048096,33.9497261047363,8.04743480682373,0.144153594970703,539.757019042969,0.0,0.225342556834221,1.76118683815002,0.120115883648396,4.4992952347,22.8590412139893,2426.2995605469,0.5773502588,0.0,0.774657428264618,2.8133003712,0.1689578593,2.89003753662109,0.505774855613708,0.494225174188614,0.4916337132,0.0629317909,0.382699996232986,12.5511426926,637.0,1.25246036052704,3.4876918793,0.5970013738,0.1712087244,0.0,17.4492378235,-0.085425466299057,2.33999991416931,170.4499969482,48.3967666626,-0.1768195629,27.0,0.146459296345711,0.0470848120748997,4.44099998474121,4.9793229103,157.011627197266,-59.5217819213867,32.8072204589844,9.0944004059,-0.0521718301,1.6249459982,5.5067639351,40.9096984863281,-0.1459992677,0.0819292963
+InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,5.3054270744,53.8232002258,38.7434158325195,348.428985595703,0.1786098331213,661.07421875,1.0,0.0532985664904118,0.0,0.148414939641953,1.8600749969,16.0456962585449,2040.9112548828,0.0680413842,0.0,0.946701407432556,2.7859795094,0.2041241527,0.140023499727249,0.74948650598526,0.25051349401474,0.1020620763,0.0641500279,-0.456999987363815,3.5167591572,337.0,1.30601572990417,18.9434337616,0.3590863347,0.032075014,0.0,17.9223556519,-0.0245084334164858,3.66000008583069,29.5400009155,27.9089260101,-0.2173959017,6.0,0.208848997950554,0.0329066887497902,8.5939998626709,3.7509632111,37.2179718017578,-17.1140480041504,22.9784851074219,10.5186271667,0.0500005595,1.1387876272,5.517701149,54.9981994628906,-0.0040134788,-0.0454943031
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,5.8567099571,69.986946106,9.07924175262451,-252.678421020508,0.16666667163372,383.950653076172,0.0,0.0,9.05337142944336,0.108260042965412,1.1547005177,1.46067202091217,1161.4909667969,0.0,0.0,1.0,4.4810876846,0.0370370373,0.0,0.170949354767799,0.829050660133362,0.2222222239,0.0370370373,4.16340017318726,9.1254653931,102.0,0.169644489884377,0.0,0.2987281978,0.2519763112,0.0,0.0,-0.13712041079998,1.46000003814697,0.0,58.2765197754,0.0,0.0,17.3339004516602,0.00990836229175329,3.83400011062622,0.8293446302,0.0,-52.6474761962891,3.80432224273682,3.3950617313,-0.1493640989,1.3093073368,1.5625,54.0810012817383,-0.0746820495,0.0
+InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,3.6735358238,40.1584091187,28.9269332885742,245.852813720703,0.150420859456062,474.795684814453,0.0,0.26377260684967,5.02063131332397,0.0804756805300713,1.5016613007,28.5966186523438,1259.4466552734,0.0,0.0844230726,0.73622739315033,1.4601089954,0.4545300305,1.96009576320648,0.690612077713013,0.309387922286987,0.808083415,0.1547833979,-1.1327999830246,7.2661547661,292.0,1.80425477027893,0.8434326649,0.6535175443,0.2227367163,1.1905508041,7.0845785141,-0.0846432372927666,1.57000005245209,154.2200012207,29.2511005402,-0.3808337152,4.0,1.28323578834534,0.0687583014369011,-0.122000001370907,3.5247371197,170.107894897461,-54.586727142334,44.3424758911133,5.4131112099,0.1191031933,0.7273060679,2.4921579361,50.312198638916,-0.213052392,0.2634203136
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+InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,1.6034510136,17.7090358734,11.6472415924072,,,,0.0,,,,1.1220084429,,575.0358886719,0.0,0.0634834766,,0.4436292648,0.321975261,,,,0.4358579516,0.0643191561,-0.414700001478195,2.5250647068,181.0,,1.0,0.49395293,0.0609313212,0.3651483655,3.697726965,,1.24000000953674,,18.5378284454,-0.2863509357,8.0,0.171976089477539,,1.59899997711182,1.7495898008,,,,4.2448978424,-0.0646698475,0.267970413,2.3431952,21.0323009490967,0.2926588058,-0.2472938895
\ No newline at end of file
diff --git a/cv/data/datasets.yaml b/cv/data/datasets.yaml
index f494a55..cc86173 100644
--- a/cv/data/datasets.yaml
+++ b/cv/data/datasets.yaml
@@ -4,14 +4,16 @@
     "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/6248",
     "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"
+    "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6251",
+    "all_pc": "http://toxcreate3.in-silico.ch:8086/dataset/21621"
   },
   
   "FHM": {
     "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/6244",
     "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"
+    "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6847",
+    "all_pc": "http://toxcreate3.in-silico.ch:8086/dataset/21639"
   },
   
   "RAT": {
@@ -20,7 +22,8 @@
     "test": "http://toxcreate3.in-silico.ch:8086/dataset/6261",
     "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6260", # A
     "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6259", # A
-    "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6262"  # N
+    "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6262",  # N
+    "all_pc": "http://toxcreate3.in-silico.ch:8086/dataset/21640"
   },
 
   "MOU": {
@@ -29,14 +32,16 @@
     "test": "http://toxcreate3.in-silico.ch:8086/dataset/6255",
     "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6254", # A
     "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6884", # ALL
-    "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6256"  # A
+    "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6256",  # A
+    "all_pc": "http://toxcreate3.in-silico.ch:8086/dataset/21641"
   },
 
   "LOAEL": {
     "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/6981",
     "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"
+    "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6905",
+    "all_pc": "http://toxcreate3.in-silico.ch:8086/dataset/21642"
   }