lingyuzeng
5e7b236f31
Unify macrolactone detection, numbering, fragmentation, and splicing under the installable macro_lactone_toolkit package. - replace legacy src.* modules with the new package layout - add analyze/number/fragment CLI entrypoints and pixi tasks - migrate tests, README, and scripts to the new package API
43 lines
1.3 KiB
Python
43 lines
1.3 KiB
Python
import pytest
|
|
from rdkit import Chem
|
|
|
|
from macro_lactone_toolkit.splicing.fragment_prep import activate_fragment
|
|
|
|
|
|
def test_activate_smart_ethanol():
|
|
mol = activate_fragment("CCO", strategy="smart")
|
|
|
|
assert mol is not None
|
|
assert mol.GetNumAtoms() == 4
|
|
dummy_atom = next(atom for atom in mol.GetAtoms() if atom.GetAtomicNum() == 0)
|
|
assert dummy_atom.GetNeighbors()[0].GetSymbol() == "O"
|
|
assert "*" in Chem.MolToSmiles(mol)
|
|
|
|
|
|
def test_activate_smart_amine():
|
|
mol = activate_fragment("CCN", strategy="smart")
|
|
|
|
dummy_atom = next(atom for atom in mol.GetAtoms() if atom.GetAtomicNum() == 0)
|
|
assert dummy_atom.GetNeighbors()[0].GetSymbol() == "N"
|
|
|
|
|
|
def test_activate_random_pentane():
|
|
mol = activate_fragment("CCCCC", strategy="random")
|
|
|
|
assert mol.GetNumAtoms() == 6
|
|
dummy_atom = next(atom for atom in mol.GetAtoms() if atom.GetAtomicNum() == 0)
|
|
assert dummy_atom.GetNeighbors()[0].GetSymbol() == "C"
|
|
|
|
|
|
def test_activate_smart_fallback():
|
|
mol = activate_fragment("CCC", strategy="smart")
|
|
|
|
dummy_atom = next(atom for atom in mol.GetAtoms() if atom.GetAtomicNum() == 0)
|
|
assert dummy_atom.GetNeighbors()[0].GetSymbol() == "C"
|
|
assert Chem.SanitizeMol(mol) == Chem.SanitizeFlags.SANITIZE_NONE
|
|
|
|
|
|
def test_invalid_smiles():
|
|
with pytest.raises(ValueError):
|
|
activate_fragment("NotASmiles", strategy="smart")
|