From 733c4c51578b8a566f5cea206df11b08318d2deb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Piotr=20Gai=C5=84ski?= Date: Thu, 11 Aug 2022 10:21:45 +0200 Subject: [PATCH] Add datasets splits and update requirements --- data/bbbp/bbbp.csv | 2040 +++++ data/bbbp/split-scaffold-0.npy | Bin 0 -> 6162 bytes data/bbbp/split-scaffold-1.npy | Bin 0 -> 6162 bytes data/bbbp/split-scaffold-2.npy | Bin 0 -> 6162 bytes data/bbbp/split-scaffold-3.npy | Bin 0 -> 6162 bytes data/bbbp/split-scaffold-4.npy | Bin 0 -> 6162 bytes data/bbbp/split-scaffold-5.npy | Bin 0 -> 6162 bytes data/qm7-atom/qm7-atom.csv | 6831 +++++++++++++++++ .../datasets/{qm7.gin => qm7-atom.gin} | 2 +- experiments/requirements.txt | 2 +- 10 files changed, 8873 insertions(+), 2 deletions(-) create mode 100644 data/bbbp/bbbp.csv create mode 100644 data/bbbp/split-scaffold-0.npy create mode 100644 data/bbbp/split-scaffold-1.npy create mode 100644 data/bbbp/split-scaffold-2.npy create mode 100644 data/bbbp/split-scaffold-3.npy create mode 100644 data/bbbp/split-scaffold-4.npy create mode 100644 data/bbbp/split-scaffold-5.npy create mode 100644 data/qm7-atom/qm7-atom.csv rename experiments/configs/datasets/{qm7.gin => qm7-atom.gin} (92%) diff --git a/data/bbbp/bbbp.csv b/data/bbbp/bbbp.csv new file mode 100644 index 0000000..e2c311a --- /dev/null +++ b/data/bbbp/bbbp.csv @@ -0,0 +1,2040 @@ +smiles,y +[Cl].CC(C)NCC(O)COc1cccc2ccccc12,1 +C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl,1 +c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO3)=O,1 +C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C,1 +Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O,1 +CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O,1 +CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC5)C1=O,1 +Cn1c2CCC(Cn3ccnc3C)C(=O)c2c4ccccc14,1 +COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O,1 +NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,1 +OCC(C)(O)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1,0 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