This repository contains a code that measures distances between atoms, determines if these atoms qualify as a bond, and outputs the list of bond lengths. This project also features testing for all of the functions in the code.
molssi-education / geometry-analysis-example Goto Github PK
View Code? Open in Web Editor NEWThis is a sample repository of the geometry analysis project in the Python Scripting for CMS workshop. Used as the example repository for students to fork during the GitHub lesson.