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Solvation Shell Tool #195

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ALescoulie opened this issue Sep 12, 2021 · 0 comments · Fixed by #196
Closed

Solvation Shell Tool #195

ALescoulie opened this issue Sep 12, 2021 · 0 comments · Fixed by #196
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@ALescoulie
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analysis
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0.8.0

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@ALescoulie
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mdpow.analysis.solvation

As part of 0.8.0 I want to develop a basic solvation shell calculating utility. I plan to use the around argument in select_atoms . It should be fairly quick to implement now that I figured out the DataFrame structure in #193 for returning results.
@ALescoulie ALescoulie added this to the 0.8.0 milestone Sep 12, 2021
@ALescoulie ALescoulie self-assigned this Sep 12, 2021
@ALescoulie ALescoulie mentioned this issue Sep 13, 2021
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@ALescoulie ALescoulie linked a pull request Sep 13, 2021 that will close this issue
Solvation Shell #196
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@orbeckst orbeckst mentioned this issue Dec 27, 2021
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Solvation Shell ALescoulie/MDPOW
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