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  "Title": "Task-Oriented Cheminformatics in R Using 'RDKit' via 'Python'",
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  "Description": "A task-oriented R interface to the 'RDKit'\n<https://www.rdkit.org> library through its 'Python' API via\n'reticulate'. The package offers high-level cheminformatics\nfunctionality, including molecule parsing, descriptor\ncalculation, and fingerprint generation without replicating the\nnative structure of 'RDKit'.",
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  "URL": "https://mass-spec.ru/projects/cheminformatics/rdkitpyr/eng/",
  "BugReports": "https://github.com/AndreySamokhin/rdkitpyr/issues",
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  "Date/Publication": "2026-03-06 16:48:37 UTC",
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    },
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    },
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    },
    {
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    },
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