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yoshida-lab / XenonPy

XenonPy is a Python Software for Materials Informatics
http://xenonpy.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Is there any documentation for units? #245

Closed AcylSilane closed 2 years ago

AcylSilane commented 2 years ago

Thanks for this awesome package - it's incredibly useful! Is there any documentation on the units for the various features listed on https://xenonpy.readthedocs.io/en/latest/features.html ?

stewu5 commented 2 years ago

@AcylSilane Sorry for the delayed reply. For rdkit descriptors, we simply provide a wrapper for it, so we recommend looking up at the rdkit page. For our own descriptors, @TsumiNa Can you provide the information for the composition descriptors?

AcylSilane commented 2 years ago

Hi @stewu5, no worries. Thanks for getting back to me! The RDKit documentation was informative for that set of features; looking forward to learning more about the compositional descriptors as well.

stewu5 commented 2 years ago

@AcylSilane here is the source for the units (attached PDF) this information is supposed to be included and will be updated in this paper: https://onlinelibrary.wiley.com/doi/full/10.1002/adma.202102507

element_features.pdf

AcylSilane commented 2 years ago

@stewu5 Thank you! This is exactly what I was looking for.

TsumiNa commented 2 years ago

It seems no questions are here. Just close this issue 😄