Add setup.py and count_ring_system tests

muv/descriptors.py

@@ -15,7 +15,7 @@
 
 from rdkit import Chem
 from rdkit.Chem import AllChem
-from rdkit.Chem.ChiralType import CHI_TETRAHEDRAL_CW, CHI_TETRAHEDRAL_CCW
+from rdkit.Chem import ChiralType
 
 
 class Descriptors(object):
@@ -55,8 +55,8 @@ def get_descriptors(self, mol):
         # number of chiral centers
         n_chiral = 0
         for atom in mol.GetAtoms():
-            if (atom.GetChiralTag() == CHI_TETRAHEDRAL_CW or
-                    atom.GetChiralTag() == CHI_TETRAHEDRAL_CCW):
+            if (atom.GetChiralTag() == ChiralType.CHI_TETRAHEDRAL_CW or
+                    atom.GetChiralTag() == ChiralType.CHI_TETRAHEDRAL_CCW):
                 n_chiral += 1
         d.append(n_chiral)
 

muv/tests/test_descriptors.py

@@ -1 +1,18 @@
+"""
+Tests for descriptors.
+"""
+from rdkit import Chem
 
+from muv.descriptors import Descriptors
+
+
+def test_count_ring_systems():
+    d = Descriptors()
+    hexane = Chem.MolFromSmiles("CCCCCC")
+    assert d.count_ring_systems(hexane) == 0
+    benzene = Chem.MolFromSmiles("c1ccccc1")
+    assert d.count_ring_systems(benzene) == 1
+    naphthalene = Chem.MolFromSmiles("c1ccc2ccccc2c1")
+    assert d.count_ring_systems(naphthalene) == 1
+    biphenyl = Chem.MolFromSmiles("c1ccc(cc1)c2ccccc2")
+    assert d.count_ring_systems(biphenyl) == 2

setup.py

@@ -0,0 +1,15 @@
+from setuptools import setup, find_packages
+
+
+def main():
+    setup(
+        name='muv',
+        version='0.1',
+        license='3-clause BSD',
+        url='https://github.com/skearnes/muv',
+        description='Generate maximum unbiased validation (MUV) datasets for virtual screening',
+        packages=find_packages(),
+    )
+
+if __name__ == '__main__':
+    main()