See #109

lotusnprod · Mar 25, 2024 · 4c36314 · 4c36314
1 parent 3d9358e
commit 4c36314
Showing 1 changed file with 4 additions and 2 deletions.
diff --git 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")