haddocking / haddock-restraints

Generate restraints to be used in HADDOCK
https://bonvinlab.org/haddock-restraints
MIT License
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Refactor `restraint-bodies` #11

Closed rvhonorato closed 1 month ago

rvhonorato commented 1 month ago

The current implementation defines as a unambig restraint to keep the molecules together just the two atoms that are involved in the break.

What needs to happen is that the break should be used to define the boundries between two "bodies", then we need to pick randomly 2 pairs between each body, these are the ones that will become the unambig restraint