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path: root/cv/data/csv/MDD_electronic_cpsa.csv
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-rw-r--r--cv/data/csv/MDD_electronic_cpsa.csv1196
1 files changed, 1196 insertions, 0 deletions
diff --git a/cv/data/csv/MDD_electronic_cpsa.csv b/cv/data/csv/MDD_electronic_cpsa.csv
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+SMILES,WPSA-3,PPSA-1,WNSA-3,PPSA-2,RPSA,TPSA,RNCS,apol,FNSA-1,PPSA-3,RPCG,FNSA-2,RPCS,FNSA-3,THSA,nHBAcc,FPSA-1,nHBDon,PNSA-1,FPSA-2,bpol,PNSA-2,DPSA-1,RHSA,FPSA-3,DPSA-2,PNSA-3,WNSA-1,WPSA-1,WPSA-2,WNSA-2,DPSA-3,RNCG
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