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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 212f056..3abf442 100644
--- a/cv/data/csv/LOAEL_topological.csv
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -1,440 +1,440 @@
-SMILES,SC-3,ATSc5,ATSm4,khs.sOH,VP-5,khs.dsssP,ATSm5,VP-6,VP-7,Kier2,khs.dO,Kier3,ATSp1,MDEO-22,VP-0,MDEO-11,MDEO-12,MDEC-22,SCH-5,MDEN-22,MDEC-33,VC-3,khs.ssS,MDEC-23,VCH-5,ATSc1,VPC-4,SPC-6,ATSc2,VPC-5,VP-3,TopoPSA,ATSm1,VPC-6,VP-4,ATSc3,ATSm2,fragC,ATSm3,ATSc4
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