biology chemistry deep-chemistry deep-learning drug drug-discovery drug-interaction drug-pair geometric-deep-learning geometry graph-neural-network machine-learning pharma polypharmacy pytorch smiles smiles-strings torch torchdrug

bioinformatics chemoinformatics deep-learning python pytorch rdkit smiles

bioinformatics chemical-structure protein-sequences rust-library smiles

backmapping coarse-grain-mappings coarse-grained coarse-graining coarse-to-fine smarts smiles

cheminformatics chemoinformatics graph-algorithms iupac organic-chemistry python scientific-visualization smiles visualization