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path: root/cv/data/csv/LOAEL_electronic_cpsa.csv
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-rw-r--r--cv/data/csv/LOAEL_electronic_cpsa.csv880
1 files changed, 440 insertions, 440 deletions
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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