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", )