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path: root/cv/data/csv/LOAEL_topological.csv
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Diffstat (limited to 'cv/data/csv/LOAEL_topological.csv')
-rw-r--r--cv/data/csv/LOAEL_topological.csv880
1 files changed, 440 insertions, 440 deletions
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index 3abf442..312e202 100644
--- a/cv/data/csv/LOAEL_topological.csv
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -1,440 +1,440 @@
-SMILES,VPC-6,topoShape,VP-3,khs.dsssP,ATSp1,VP-4,VC-3,MDEO-11,ATSp2,MDEC-33,SC-3,VP-5,khs.sOH,khs.aaN,SPC-5,ECCEN,SCH-6,ATSp3,khs.dO,ATSc1,MDEC-23,VP-6,SPC-6,ATSc2,VP-7,ATSp4,ATSm1,TopoPSA,khs.ssO,ATSp5,ATSc3,ATSm2,VCH-6,ATSm3,ATSc4,PetitjeanNumber,ATSm4,geomShape,VP-0,ATSm5,fragC,VP-1,khs.ssS,VP-2,Kier2,VPC-4,VPC-5,Kier3
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