| """ | |
| This module includes all functions which are called from the main app and are needed to | |
| make activity predictions and to output the results. | |
| """ | |
| #--------------------------------------------------------------------------------------- | |
| # Deendencies | |
| import pandas as pd | |
| import mols2grid | |
| #--------------------------------------------------------------------------------------- | |
| # Define functions | |
| def create_prediction_df(predictor, query_smiles, support_activces_smiles, | |
| support_inactives_smiles): | |
| """ | |
| This function creates a dataframe with the query molecules and the corresponding | |
| predictions. | |
| """ | |
| # Make predictions | |
| predictions = predictor.predict(query_smiles, support_activces_smiles, | |
| support_inactives_smiles) | |
| smiles = predictor._return_query_mols_as_list() | |
| # Create dataframe | |
| prediction_df = pd.DataFrame({"Molecule": smiles, | |
| "Predicted activity": predictions.astype('str')}) | |
| return prediction_df | |
| def create_molecule_grid_plot(df, smiles_col="Molecule"): | |
| mol_html_grid = mols2grid.display(df,smiles_col=smiles_col)._repr_html_() | |
| return mol_html_grid |