Python Smiles Resources

Analysis of Smiles through reservoir sampling and machine learning (under development). This is a simple project that includes two Jupyter files for t

Documentation | External Resources | Datasets | Examples ChemicalX is a deep learning library for drug-drug interaction, polypharmacy side effect and

rxn-aa-mapper Reactions SMILES-AA sequence mapping setup conda env create -f conda.yml conda activate rxn_aa_mapper In the following we consider on ex