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path: root/cv/data/csv/RAT_electronic_cpsa.csv
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-rw-r--r--cv/data/csv/RAT_electronic_cpsa.csv1024
1 files changed, 512 insertions, 512 deletions
diff --git a/cv/data/csv/RAT_electronic_cpsa.csv b/cv/data/csv/RAT_electronic_cpsa.csv
index 3d82b60..e43f6a3 100644
--- a/cv/data/csv/RAT_electronic_cpsa.csv
+++ b/cv/data/csv/RAT_electronic_cpsa.csv
@@ -1,512 +1,512 @@
-SMILES,THSA,WNSA-1,WPSA-1,nHBAcc,apol,RNCG,WNSA-2,WPSA-2,bpol,WNSA-3,WPSA-3,nHBDon,RPSA,RNCS,PNSA-1,RPCG,FNSA-1,PNSA-2,RPCS,FNSA-2,PNSA-3,RHSA,FNSA-3,PPSA-1,TPSA,FPSA-1,DPSA-1,PPSA-2,FPSA-2,DPSA-2,PPSA-3,FPSA-3,DPSA-3
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