def test_cluster_shape(self):
sdffile = os.path.join(self.dataDir, 'fda_drugs_light.sdf')
lib = SmallMolLib(sdffile)
mols = lib._mols
cl, det = cluster(mols, 'shape', returnDetails=True)
n_clusters = det['numClusters']
self.assertIsInstance(n_clusters, np.int64, msg="None valid number of clusters")
def test_cluster_pathFingerprints(self):
sdffile = os.path.join(self.dataDir, 'fda_drugs_light.sdf')
lib = SmallMolLib(sdffile)
mols = lib._mols
cl, det = cluster(mols, 'pathFingerprints', returnDetails=True)
ref_ncluster = PATHFINGERPRINTS_N_CLUSTER
ref_populations = PATHFINGERPRINTS_POPULATION_CLUSTER
ncluster = det['numClusters']
population = det['populations'].tolist()
self.assertEqual(ncluster, ref_ncluster, msg="The number of cluster identified are not as expected")
self.assertEqual(population, ref_populations, msg="The population fo the cluster are not the expected one")
def test_cluster_mcs(self):
sdffile = os.path.join(self.dataDir, "fda_drugs_light.sdf")
lib = SmallMolLib(sdffile)
mols = lib._mols
_, det = cluster(mols, "mcs", returnDetails=True)
ref_ncluster = MCS_N_CLUSTER
ref_populations = MCS_POPULATION_CLUSTER
ncluster = det["numClusters"]
population = det["populations"].tolist()
self.assertEqual(
ncluster,
ref_ncluster,
msg="The number of cluster identified are not as expected",
)
self.assertEqual(
population,
ref_populations,
msg="The population fo the cluster are not the expected one",
)
