"""
scaffoldgraph tests
"""
import os
import pytest
from rdkit import Chem
from rdkit import rdBase
rdBase.DisableLog('rdApp.*')
def test_root_dir():
return os.path.dirname(os.path.abspath(__file__))
@pytest.fixture(name='sdf_file')
def mock_sdf(tmp_path):
d = tmp_path / "test_data"
d.mkdir()
p = d / "test.sdf"
writer = Chem.SDWriter(str(p))
writer.write(Chem.MolFromSmiles('CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3'))
writer.write(Chem.MolFromSmiles('CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C'))
writer.close()
return str(p)
@pytest.fixture(name='sdf_file_2')
def mock_sdf_2(tmp_path):
d = tmp_path / "test_data"
try:
d.mkdir()
except FileExistsError:
pass
p = d / "test_2.sdf"
writer = Chem.SDWriter(str(p))
writer.write(Chem.MolFromSmiles('C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3'))
writer.write(Chem.MolFromSmiles('CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C'))
writer.close()
return str(p)
@pytest.fixture(name='smiles_file')
def mock_smiles_file(tmp_path):
d = tmp_path / "test_data"
d.mkdir()
p = d / "test.smi"
writer = Chem.SmilesWriter(str(p))
writer.write(Chem.MolFromSmiles('CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3'))
writer.write(Chem.MolFromSmiles('CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C'))
writer.close()
return str(p)
def canon(smiles):
"""Canonicalize SMILES for safety. If canonicalization ever changes this should remain consistent"""
return Chem.MolToSmiles(Chem.MolFromSmiles(smiles))
