From 9bf81bcafaf958c02a448d3ff3410220dd791d40 Mon Sep 17 00:00:00 2001
From: gebele <gebele@in-silico.ch>
Date: Fri, 18 Sep 2015 13:31:05 +0200
Subject: introduced batch prediction file and test

---
 test/data/batch_prediction.csv | 25 +++++++++++++++++++++++++
 1 file changed, 25 insertions(+)
 create mode 100644 test/data/batch_prediction.csv

(limited to 'test/data')

diff --git a/test/data/batch_prediction.csv b/test/data/batch_prediction.csv
new file mode 100644
index 0000000..c9c45e1
--- /dev/null
+++ b/test/data/batch_prediction.csv
@@ -0,0 +1,25 @@
+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
-- 
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