This PR applies two additional heuristics to the sorting step:
1) First, try and minimize the # of core bonds being formed/broken
2) Second, try and minimize the valence mismatch of core atoms
3) Finally, try and minimize the rmsd of core atoms.
Anecdotally, this improves atom-mapping choices from situations such as:
This PR applies two additional heuristics to the sorting step:
1) First, try and minimize the # of core bonds being formed/broken 2) Second, try and minimize the valence mismatch of core atoms 3) Finally, try and minimize the rmsd of core atoms.
Anecdotally, this improves atom-mapping choices from situations such as:
To: