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path: root/cv/data/csv/FHM_electronic_cpsa.csv
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-rw-r--r--cv/data/csv/FHM_electronic_cpsa.csv1072
1 files changed, 536 insertions, 536 deletions
diff --git a/cv/data/csv/FHM_electronic_cpsa.csv b/cv/data/csv/FHM_electronic_cpsa.csv
index 16ec5d2..a93bd9f 100644
--- a/cv/data/csv/FHM_electronic_cpsa.csv
+++ b/cv/data/csv/FHM_electronic_cpsa.csv
@@ -1,536 +1,536 @@
-SMILES,RHSA,FNSA-3,FPSA-2,PNSA-2,PPSA-2,WNSA-1,FPSA-3,DPSA-1,PNSA-3,PPSA-3,TPSA,WNSA-2,DPSA-2,WNSA-3,DPSA-3,THSA,WPSA-1,apol,WPSA-2,bpol,RNCG,WPSA-3,nHBAcc,RPSA,RNCS,RPCG,FNSA-1,FPSA-1,nHBDon,RPCS,FNSA-2,PNSA-1,PPSA-1
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