Refactor Jupyter notebook for atom mapping example

theochem / procrustes

Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

https://procrustes.qcdevs.org/

GNU General Public License v3.0

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Refactor Jupyter notebook for atom mapping example #89

Closed FanwangM closed 3 years ago

FanwangM commented 3 years ago

This PR refactors protein structure alignment example with procrustes.permutation_2sided. Main changes are

[x] Update figure with the subfigure from the manuscript
[x] Try to simplify the descriptions
[x] Add the corresponding folder for this example.

FanwangM commented 3 years ago

I have updated this notebook according to what we agreed on the ranking with reordering example. The figure is updated with a smaller size one without title and the two-sided equation is added.

Please let me know if there is anything I can make it better. Thanks! @FarnazH