From 0882c2cd0de934d7377fc9d08c306be98612c88a Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Fri, 16 Nov 2018 18:42:42 +0100 Subject: real datasets for testing, test data cleanup, Daphnia import, upper and lower similarity thresholds --- test/data/batch_prediction.csv | 25 ------------------------- 1 file changed, 25 deletions(-) delete mode 100644 test/data/batch_prediction.csv (limited to 'test/data/batch_prediction.csv') diff --git a/test/data/batch_prediction.csv b/test/data/batch_prediction.csv deleted file mode 100644 index c9c45e1..0000000 --- a/test/data/batch_prediction.csv +++ /dev/null @@ -1,25 +0,0 @@ -SMILES, batch -CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1 -OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO -C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3 -C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3 -O=C1NC(=O)NC=C1 -O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O -O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3 -CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br -C1CCCCC1C2CCCCC2 -C1=CC(C)=CC=C1SSC2=CC=C(C)C=C2 -CCCCCCCCCCCCCO -O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC -CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC -CCCCCCCCCCCCCC=O -OCCCCCCCC\C=C/CCCCCCCC -CCCCCCC(=O)CCCCCC -N1=C(C2=CC=CC=C2)NC(C3=CC=CC=C3)=C1C4=CC=CC=C4 -C1=CC=CC=C1[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 -C1=CC=CC=C1N(C2=CC=CC=C2)C3=CC=CC=C3 -IC1=CC=C(I)C=C1 -C1=CC(N(C)C)=CC=C1P(=O)(C2=CC=C(N(C)C)C=C2)C3=CC=C(N(C)C)C=C3 -C1=CC=CC=C1C2=CC=C(C3=CC=CC=C3)O2 -CCCCCCCCCCCC(=O)N -N1=C(CCN)C=CC=C1 -- cgit v1.2.3