From 5c1084ad51a52506e65f67a7da8de2e856b75a56 Mon Sep 17 00:00:00 2001 From: beef-broccoli Date: Thu, 31 Aug 2023 10:33:04 -0700 Subject: [PATCH] Delete data_dataset.pbtxt --- data_dataset.pbtxt | 345602 ------------------------------------------ 1 file changed, 345602 deletions(-) delete mode 100644 data_dataset.pbtxt diff --git a/data_dataset.pbtxt b/data_dataset.pbtxt deleted file mode 100644 index 3db520f..0000000 --- a/data_dataset.pbtxt +++ /dev/null @@ -1,345602 +0,0 @@ -name: "Aniline amide coupling reaction" -description: "Amidation reactivities are evaluated with 10 anilines, 8 activators, 4 bases, 3 solvents with a fixed indomethacin carboxylic core." -reactions { - inputs { - key: "activator" - value { - components { - identifiers { - type: NAME - value: "PFTU" - } - identifiers { - type: SMILES - value: "CN(C)C(=[O+]c1c(F)c(F)c(F)c(F)c1F)N(C)C.F[P-](F)(F)(F)(F)F" - } - amount { - moles { - value: 26.0 - units: MICROMOLE - } - } - reaction_role: REAGENT - } - addition_order: 1 - 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