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add an option to not export modified models in scoring modules #833

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mgiulini opened this issue Mar 21, 2024 · 0 comments · May be fixed by #838
Open

add an option to not export modified models in scoring modules #833

mgiulini opened this issue Mar 21, 2024 · 0 comments · May be fixed by #838
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enhancement Enhancing an existing feature of adding a new one m|emscoring Related to emscoring module m|mdscoring mdscoring module workflow All the general parts of HADDOCK3 not related to any module in particular

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@mgiulini
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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.

@mgiulini mgiulini self-assigned this Mar 21, 2024
@mgiulini mgiulini added m|emscoring Related to emscoring module m|mdscoring mdscoring module workflow All the general parts of HADDOCK3 not related to any module in particular enhancement Enhancing an existing feature of adding a new one labels Mar 21, 2024
@mgiulini mgiulini linked a pull request Mar 26, 2024 that will close this issue
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Labels
enhancement Enhancing an existing feature of adding a new one m|emscoring Related to emscoring module m|mdscoring mdscoring module workflow All the general parts of HADDOCK3 not related to any module in particular
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