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molli: Molecular Toolbox Library

Cross-platform toolbox for molecule manipulation and combinatorial library generation.

Molli is a cross-platform toolbox written in modern Python (3.10+) that provides a convenient API for molecule manipulations, combinatorial library generation with stereochemical fidelity from plain CDXML files, as well as parallel computing interface. The main feature of molli is the full representation of molecular graphs, geometries and geometry ensembles with no implicit atoms. Additionally, a compact and extensible format for molecular library storage make it a useful tool for in silico library generation. molli is cross-platform code that runs on a wide range of hardware from laptops and workstations to distributed memory clusters.

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