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",