haddocking / haddock3

Official repo of the modular BioExcel version of HADDOCK
https://www.bonvinlab.org/haddock3
Apache License 2.0
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add an option to not export modified models in scoring modules #833

Closed mgiulini closed 1 month ago

mgiulini commented 6 months ago

scoring modules can add modifications to the models to be scored. When using multiple scoring modules, users may want to apply the scoring to the input/refined models and not to those produced by the previous scoring modules.

As an example, the mdscoring module can produce substantial fluctuations at the interface, and users that want to run emscoring after it may like to score directly the input ensemble rather than the mdscored one.