From 9ec4db7b762d06daadd3ba7f59daeb4d10bdba9b Mon Sep 17 00:00:00 2001 From: Andres Date: Wed, 13 Mar 2024 19:18:31 +0100 Subject: [PATCH] try again? --- tests/test_converters.py | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/tests/test_converters.py b/tests/test_converters.py index f6fb4c3..0ca0b3d 100644 --- a/tests/test_converters.py +++ b/tests/test_converters.py @@ -73,20 +73,20 @@ def test_getmolprice(singlemol): assert "of this molecule cost" in price -#def test_query2smiles_chemspace(singlemol, single_iupac): -# if os.getenv("CHEMSPACE_API_KEY") is None: -# pytest.skip("No Chemspace API key found") -# else: -# chemspace = ChemSpace(chemspace_api_key=os.getenv("CHEMSPACE_API_KEY")) -# smiles_from_chemspace = chemspace.convert_mol_rep("caffeine", "smiles") -# assert "CN1C=NC2=C1C(=O)N(C)C(=O)N2[13CH3]" in smiles_from_chemspace -# -# price = chemspace.buy_mol(singlemol) -# assert "of this molecule cost" in price -# -# price = chemspace.buy_mol(single_iupac) -# assert "of this molecule cost" in price -# +def test_query2smiles_chemspace(singlemol, single_iupac): + if os.getenv("CHEMSPACE_API_KEY") is None: + pytest.skip("No Chemspace API key found") + else: + chemspace = ChemSpace(chemspace_api_key=os.getenv("CHEMSPACE_API_KEY")) + smiles_from_chemspace = chemspace.convert_mol_rep("caffeine", "smiles") + assert "CN1C=NC2=C1C(=O)N(C)C(=O)N2[13CH3]" in smiles_from_chemspace + + price = chemspace.buy_mol(singlemol) + assert "of this molecule cost" in price + + price = chemspace.buy_mol(single_iupac) + assert "of this molecule cost" in price + def test_smiles2name(): smiles2name = SMILES2Name()