"""
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