diff --git a/update/generate_database_chemo.py b/update/generate_database_chemo.py index 9471239..bf02e34 100644 --- a/update/generate_database_chemo.py +++ b/update/generate_database_chemo.py @@ -144,8 +144,10 @@ def run(path: Path) -> None: smis_no_stereo.append(smiles_no_stereo) inchis_no_stereo.append(inchi_no_stereo) inchikeys_no_stereo.append(inchikey_no_stereo) - # descriptors_m[smiles] = desc_mordred - descriptors_r[smiles] = desc_rdkit + # descriptors_m[smiles_clean] = desc_mordred + # TODO check which one to use + # See #109 + descriptors_r[smiles_clean] = desc_rdkit p_links.append(links[nid]) logging.info("Finished generating the chemical libraries")