3 Repositories
Python smiles Libraries
Analysis of Smiles through reservoir sampling & RDkit
Analysis of Smiles through reservoir sampling and machine learning (under development). This is a simple project that includes two Jupyter files for t
A PyTorch based deep learning library for drug pair scoring.
Documentation | External Resources | Datasets | Examples ChemicalX is a deep learning library for drug-drug interaction, polypharmacy side effect and
Reaction SMILES-AA mapping via language modelling
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