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 file for protein structure alignment example #87

Closed FanwangM closed 3 years ago

FanwangM commented 3 years ago

This PR refactors protein structure alignment example with Procrustes.rotational. Main changes are

Some other points not address in this PR,

PaulWAyers commented 3 years ago

I'd encourage supporting binder. Beyond binder, it's pretty tricky....but I think binder is good enough.

FarnazH commented 3 years ago

@fwmeng88, I would remove the title of the sub-images and make a smaller version of them too (no need for high resolution), as you suggested.

FanwangM commented 3 years ago

@fwmeng88, I would remove the title of the sub-images and make a smaller version of them too (no need for high resolution), as you suggested.

The image has been updated accordingly, 20e8e42.