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franciscoadasme / chem.cr

Library for dealing with computational chemistry files
https://franciscoadasme.github.io/chem.cr/
MIT License
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Radius of gyration method #207

Closed maurobedoya closed 1 year ago

maurobedoya commented 1 year ago

This pull request adds a simple method to calculate the radius of gyration of a molecule using the coords. The new method is called rdgyr(), and it takes the structure.coords as input.