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tilde-lab / awesome-materials-informatics

Curated list of known efforts in materials informatics, i.e. in modern materials science
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Add Rmsd #48

Closed CompRhys closed 2 years ago

CompRhys commented 2 years ago

https://github.com/charnley/rmsd well used python package for calculating the rmsd between two molecules

CompRhys commented 2 years ago

n.b. please squash the commits as I ended up making a daisy chain

blokhin commented 2 years ago

Dear @CompRhys Rhys, is there any kind of bigger infrastructural project behind? May be you program a new materials unicorn in the nights? The Kabsch/Quaternion/RMSD for the molecules looks really beautiful, but mentioning every specific narrow-purpose algos is this repo would be a bit outside of its scope... I really do hope for your understanding and appreciate nevertheless your time contributing to this repo.

CompRhys commented 2 years ago

I am happy for you to make the selection about your list - this might be too niche as, as you suggest, its more a helpful tool in a wider workflow than an entire workflow of itself! I just thought I would make some PRs for useful tools I had come across/used as I was cleaning stuff up to submit my thesis.