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Before removing cruft from old hydrogen/halogen-bond code.
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jdurrant committed Nov 9, 2021
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Expand Up @@ -17,10 +17,25 @@ WIP
hydrogen_halogen_bond_angle_cutoff
11. Removed ability to toggle on and off cylinder interactions, to simplify UI. Always on for those interaction where appropriate.
12. Some interactions are shown as spheres, others as bonds. Keeps it simplier.
13. Improved ability to detect salt bridges even if protein and ligand models do not have hydrogen atoms. TODO: Try to detect hydrogen bonds too.

TODO:

Halogen bonds mention in all documentation?
Halogen bonds counted twice? Good to check. In the chart in log file.

CAPTURE WARNINGS. Also, move no-hydrogen warning to below table to be less
obtrusive.

Consider "S" as donor/acceptors? Need to investigate.

Much of hydrogen-bond detecting code should go into mol. Also, use protein
definitions where possible, like you do for electrostatics. But in case of
hydrogen bonds detecvt only on the ffly (otherwise too many).


Test should also test version of protein without hydrogens

2.0
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