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Toxicity prediction

This repository contains the source code for predicting the toxicity of chemical compounds from based on SMILES strings.

Files

  • _Assessment Report

  • data.zip includes the pre-processed smiles features. Please uncompress this file.

  • toxicity_modul.py contains the necessary functions for toxicity prediction.

  • smiles_feature_pre-processing.py generates the smiles features from given dataset.

  • _model_wt_training.py runs the traning process of the CNN model with class weighted + toxicity of the other targets as features. python model_wt_training.py

  • model_w_training.py runs the traning process of the CNN model with class weighted.
    python model_w_training.py

  • model_res_training.py runs the traning process of the CNN model with over-sampled(minority class) dataset . python model_res_training.py

  • parameter_tuning.py is script for hyperparameter tuning.

  • predict_unknowns.py runs the prediction using the pre-built models.

  • folder figures contains pre-generated figures.

  • folder pre-built_model contains pre-built CNN models.

  • folder pre-computed_results contains the predictive result using pre-built models for the chemical compounds which the toxicity was previously unknown for 12 taegets.

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