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Update ref to buried sterimol (#43)
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kjelljorner authored Jun 30, 2022
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12 changes: 12 additions & 0 deletions docs/refs.bib
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@@ -1,3 +1,15 @@
@article{gensch_kraken_2022,
title = {A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis},
author = {Gensch, Tobias and {dos Passos Gomes}, Gabriel and Friederich, Pascal and Peters, Ellyn and Gaudin, Th{\'e}ophile and Pollice, Robert and Jorner, Kjell and Nigam, AkshatKumar and {Lindner-D'Addario}, Michael and Sigman, Matthew S. and {Aspuru-Guzik}, Al{\'a}n},
year = {2022},
month = jan,
journal = {Journal of the American Chemical Society},
volume = {144},
number = {3},
pages = {1205--1217},
doi = {10.1021/jacs.1c09718}
}

@article{bilbrey_solid_2013,
title = {Exact ligand solid angles},
author = {Bilbrey, Jenna A and Kazez, Arianna H and Locklin, Jason and Allen, Wesley D},
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12 changes: 6 additions & 6 deletions docs/sterimol.rst
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Expand Up @@ -159,12 +159,12 @@ to L. B\ :sub:`5` is obtained from the largest projection, while B\ :sub:`1` is
obtained from the smallest maximum projection for the set of vectors.

Buried Sterimol was developed by Tobias Gensch while working in the group of
Matthew Sigman at the University of Utah [ref to come]. It is intended to limit
the Sterimol vectors to a volume of interest in the philosophy of the buried
volume. The original implementation uses the ``delete`` algorithm. ᴍᴏʀғᴇᴜs uses
the CRC handbook radii by default instead of the modified Bondi radii in the
original article, so results with the defualt settings might be slighly
different.
Matthew Sigman at the University of Utah :footcite:`gensch_kraken_2022`. It is
intended to limit the Sterimol vectors to a volume of interest in the
philosophy of the buried volume. The original implementation uses the
``delete`` algorithm. ᴍᴏʀғᴇᴜs uses the CRC handbook radii by default instead of
the modified Bondi radii in the original article, so results with the defualt
settings might be slighly different.

.. __: https://github.com/bobbypaton/Sterimol

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