adding modeller to molecule validation test
@@ -593,6 +593,7 @@ def test_validation_correct_molecules():
{'filepath': paths['abl'], 'select': 'all', 'pdbfixer': {'remove_heterogens': 'all'}},
{'filepath': paths['abl'], 'select': 'all', 'pdbfixer': {'replace_nonstandard_residues': True}},
{'filepath': paths['abl'], 'select': 'all', 'pdbfixer': {'apply_mutations': {'chain_id': 'A', 'mutations': 'T85I'}}},
+ {'filepath': paths['abl'], 'select': 'all', 'modeller': {'apply_mutations': {'chain_id': 'A', 'mutations': 'T85I'}}},
{'filepath': paths['abl'], 'select': 'all', 'pdbfixer': {'apply_mutations': {'chain_id': 'A', 'mutations': 'I8A/T9A'}}},
{'filepath': paths['toluene'], 'leap': {'parameters': 'leaprc.gaff'}},
{'filepath': paths['benzene'], 'epik': {'select': 1, 'tautomerize': False}},
