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VlachosGroup / AIMSim

A Python toolbox to work with molecular similarity
https://vlachosgroup.github.io/AIMSim/README.html
MIT License
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add support for the MODelability Index #140

Closed JacksonBurns closed 2 years ago

JacksonBurns commented 3 years ago

Implement support for calculating the MODelabilitity Index (MODI index) as presented in this paper. Could also be expanded to work beyond bioactive compounds (if such a thing is possible and has not already been done)?

JacksonBurns commented 2 years ago

QSAR are somewhat out of the intended use case for molSim, and there does not appear to be a Python implementation of the MODI index available. Unless a lot changes, this will not be worked on.