Merge pull request #22 from EBjerrum/integration_test

Integration test

tests/data/SLC6A4_active_excapedb_subset.csv

@@ -0,0 +1,201 @@
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tests/fixtures.py

@@ -1,7 +1,11 @@
+import os
 import pytest
+import pandas as pd
 from rdkit import Chem
 from rdkit.Chem import rdMolDescriptors
 
+#TODO these should really go into the conftest.py, so that they are automatically imported in the tests
+
 @pytest.fixture
 def smiles_list():
     return [Chem.MolToSmiles(Chem.MolFromSmiles(smiles)) for smiles in  ['O=C(O)c1ccccc1',
@@ -34,3 +38,9 @@ def chiral_mols_list(chiral_smiles_list):
 @pytest.fixture
 def fingerprint(mols_list):
     return rdMolDescriptors.GetHashedMorganFingerprint(mols_list[0],2,nBits=1000)
+
+@pytest.fixture
+def SLC6A4_subset():
+    file_path = os.path.realpath(__file__)
+    data = pd.read_csv(f"{os.path.split(file_path)[0]}/data/SLC6A4_active_excapedb_subset.csv")
+    return data