def test_all_supported_measures(self): supported_measures = SimilarityMeasure.get_supported_metrics() for measure in supported_measures: try: _ = SimilarityMeasure(metric=measure) except ValueError: self.fail(f'Did not expect {measure} similarity metric to ' f'raise ValueError')
import unittest import numpy as np import pandas as pd from rdkit.Chem import MolFromSmiles from rdkit.Chem.rdmolfiles import MolToPDBFile from sklearn.decomposition import PCA from sklearn.manifold import MDS, TSNE, Isomap, SpectralEmbedding from sklearn.preprocessing import StandardScaler from AIMSim.chemical_datastructures import Molecule, MoleculeSet from AIMSim.ops import Descriptor, SimilarityMeasure from AIMSim.exceptions import NotInitializedError, InvalidConfigurationError SUPPORTED_SIMILARITIES = SimilarityMeasure.get_supported_metrics() SUPPORTED_FPRINTS = Descriptor.get_supported_fprints() class TestMoleculeSet(unittest.TestCase): test_smarts = [ "[CH3:1][S:2][c:3]1[cH:4][cH:5][c:6]([B:7]([OH:8])[OH:9])[cH:10][cH:11]1", "[NH:1]1[CH2:2][CH2:3][O:4][CH2:5][CH2:6]1.[O:7]=[S:8]=[O:9]", ] test_smiles = [ "CCCCCCC", "CCCC", "CCC", "CO",