cbc-univie / transformato

Set up relative free energy calculations using a common scaffold
https://cbc-univie.github.io/transformato/
MIT License
22 stars 6 forks source link

Implementing the advanced molecular mutation workflow #66

Closed wiederm closed 2 years ago

wiederm commented 2 years ago

Description

For edge cases and ring systems the used mutation route was not optimized. Using the algorithm implemented by @jalhackl for TF we can achieve much better transformation routes.

Todos

Status

codecov-commenter commented 2 years ago

Codecov Report

Merging #66 (d65b47b) into master (e2ab0c7) will increase coverage by 0.50%. The diff coverage is 33.33%.