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This project contains all source code to generate the signatures and other resources that the Checker produces.

Generate Chemical Checker signatures from molecules SMILES.

Infer the bioactivity of molecules using models trained on molecular 3D structures

This project contains the scripts used to preprocess and accommodate biomedical datasets into the knowledge database behind the Bioteque repository.

Code repository for the CTD-squared Pancancer Drug Activity DREAM Challenge.

Random Forest model to predict Blood-brain barrier passing of molecules (trained/tested on) the corresponding MoleculeNet dataset