Output files

MAIP creates an output csv file containing the information from the input file and two extra columns. Compounds that failed the standardisation are not predicted but remain in the output file. The additional columns are:

standard_smiles

Compound SMILES returned by the standardisation procedure and used for the prediction.

model_score

Score returned by the model. The higher the score is the more likely the compound is predicted to be active. Because there is no normalised score, the user defines a selection threshold.