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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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Molecular Structure Distance #119

Open PaulWAyers opened 2 years ago

PaulWAyers commented 2 years ago

@fwmeng88 should we add a tutorial on how to compute the distance between molecular structures/isomers, along the lines of what is done in the project with @rayhe88 and @nick6618 .

FanwangM commented 2 years ago

We can definitely do this after finishing the project with @rayhe88 and @Nick6618. I think it will end up with a Jupyter notebook. Thanks for reminding this.

Let me add this as an enhancement. @PaulWAyers