Update drug_screen_validate

app.py

@@ -1129,10 +1129,22 @@ QALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES
                 if library in DRUG_LIBRARY_MAP.keys():
                     screen_df = pd.read_csv(Path('data/drug_libraries', DRUG_LIBRARY_MAP[library]))
                 else:
-                    screen_df = pd.read_csv(library_upload)
+                    if library_upload.endswith('.csv'):
+                        screen_df = pd.read_csv(library_upload)
+                    elif library_upload.endswith('.sdf'):
+                        suppl = Chem.ForwardSDMolSupplier(library_upload)
+                        screen_df = pd.DataFrame([Chem.MolToSmiles(mol) for mol in suppl], columns=['X1'])
+                    else:
+                        raise 'Currently only csv and sdf files are supported.'
                     validate_columns(screen_df, ['X1'])
 
+                if not np.isin('ID1', screen_df.columns):
+                    screen_df['ID1'] = list(range(screen_df.shape[0]))
+                if not np.isin('ID2', screen_df.columns):
+                    screen_df['ID2'] = 'Input'
                 screen_df['X2'] = fasta
+                screen_df['Y'] = 0
+                screen_df = screen_df.loc[:, ['ID1', 'X1', 'ID2', 'X2', 'Y']]
 
                 job_id = uuid4()
                 temp_file = Path(f'{job_id}_input.csv').resolve()