Open dmyersturnbull opened 3 years ago
Some of the examples no longer work.
from chembl_webresource_client.utils import utils aspirin = utils.smiles2ctab('O=C(Oc1ccccc1C(=O)O)C') # all of these fail: num_atoms = json.loads(utils.getNumAtoms(aspirin))[0] mol_wt = json.loads(utils.molWt(aspirin))[0] log_p = json.loads(utils.logP(aspirin))[0] tpsa = json.loads(utils.tpsa(aspirin))[0] descriptors = json.loads(utils.descriptors(aspirin))[0]
Some of the examples no longer work.