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Add a method to RMSDcalculator that uses rmsd #101

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andrewtarzia opened this issue Jul 1, 2021 · 0 comments
Closed

Add a method to RMSDcalculator that uses rmsd #101

andrewtarzia opened this issue Jul 1, 2021 · 0 comments

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@andrewtarzia
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andrewtarzia commented Jul 1, 2021 •
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Use the calculate_rmsd tool with the Kabsch algorithm.

Actually just use this tool: https://github.com/charnley/rmsd/tree/master/rmsd
@andrewtarzia andrewtarzia changed the title Add an RMSD calculator Add a method to RMSDcalculator that uses rmsd Nov 8, 2023
@andrewtarzia andrewtarzia mentioned this issue Jul 24, 2024
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andrewtarzia added a commit that referenced this issue Jul 30, 2024
@andrewtarzia
Add kabsch rmsd and dependancy. (#180)
96ca837 
Related Issues: #101
Requested Reviewers: @lukasturcani 

Implements a simple interface to default usage of rmsd.kabschrmsd on stk
molecules:

https://github.com/charnley/rmsd

This software is faster and provides alignment for free.

I do not plan on adding interface otpions for now, but there are many
options to rmsd.
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