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  1. pysmiles pysmiles Public

    A lightweight python-only library for reading and writing SMILES strings

    Python 149 21

  2. hypothesis-networkx hypothesis-networkx Public

    Hypothesis strategy to generate NetworkX graphs.

    Python 19 4

  3. marrink-lab/vermouth-martinize marrink-lab/vermouth-martinize Public

    Describe and apply transformation on molecular structures and topologies

    Python 99 44