amethyst-rdkit


Nameamethyst-rdkit JSON
Version 1.0 PyPI version JSON
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home_pagehttps://github.com/mogadishu000/amethyst
SummaryAn analogue generator.
upload_time2024-05-18 17:17:45
maintainerNone
docs_urlNone
authorBernard Kamiński
requires_python<4.0,>=3.9
licenseLGPL-3.0-only
keywords chemistry analogues combinatorial chemistry rdkit
VCS
bugtrack_url
requirements No requirements were recorded.
Travis-CI No Travis.
coveralls test coverage No coveralls.
            # amethyst - an analogue generator
---

It takes core molecule and list of R-groups and returns all possible combinations. For now documentation is available in the code via docstrings with more in-depth one being planned for the future.

Requires rdkit for core functionality and click for CLI access.
            

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