From ff508db8bb67c5f44d1f5a00a3dfe096fcd5dea0 Mon Sep 17 00:00:00 2001 From: Ben Deadman Date: Wed, 18 Dec 2024 17:10:18 +0000 Subject: [PATCH] Create Fig_7_data_corrected.csv --- .../updates/1_Golden/Fig_7_data_corrected.csv | 289 ++++++++++++++++++ 1 file changed, 289 insertions(+) create mode 100644 examples/updates/1_Golden/Fig_7_data_corrected.csv diff --git a/examples/updates/1_Golden/Fig_7_data_corrected.csv b/examples/updates/1_Golden/Fig_7_data_corrected.csv new file mode 100644 index 00000000..9f591f5c --- /dev/null +++ b/examples/updates/1_Golden/Fig_7_data_corrected.csv @@ -0,0 +1,289 @@ +Well,nucleophile_smiles,product_smiles,LCAP +A1,NCCSCC1=CC=CO1,CC(C1=CC=CN=C1)NCCSCC2=CC=CO2,61 +A2,NCCCC2=CC=C(C=C2)OC(C)(C)C,CC(C3=CC=CN=C3)NCCCC4=CC=C(C=C4)OC(C)(C)C,67 +A3,NCCS(=O)(C3=CC=C(C)C=C3)=O,O=S(CCNC(C)C5=CC=CN=C5)(C6=CC=C(C)C=C6)=O,56 +A4,NCC4(CCOCC4)N5CCCCC5,CC(C7=CC=CN=C7)NCC8(CCOCC8)N9CCCCC9,63 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