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"""
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 |