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accessibility based scoring #861

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mgiulini opened this issue Apr 16, 2024 · 0 comments · May be fixed by #862
Open

accessibility based scoring #861

mgiulini opened this issue Apr 16, 2024 · 0 comments · May be fixed by #862
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community contributions from people outside the haddock team enhancement Enhancing an existing feature of adding a new one m|accscoring related to accessibility (a posteriori) scoring

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@mgiulini
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Develop an accessibility-based scoring module that allows to do a posteriori filtering of docking models based on the accessibility of some input residues

Describe the solution you'd like
the user can add lists of supposedly buried/accessible amino acids. Every time a supposedly buried/accessible entity is found to be accessible (resp. buried), the score increases by one. The lower the final score the better the model (i.e. more in agreement with the input data)

Additional context
asked from different members of the community (see for example https://ask.bioexcel.eu/t/post-filtering-for-residue-restraints/4923/2)

@mgiulini mgiulini self-assigned this Apr 16, 2024
@mgiulini mgiulini added enhancement Enhancing an existing feature of adding a new one community contributions from people outside the haddock team m|accscoring related to accessibility (a posteriori) scoring labels Apr 16, 2024
@mgiulini mgiulini linked a pull request Apr 16, 2024 that will close this issue
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community contributions from people outside the haddock team enhancement Enhancing an existing feature of adding a new one m|accscoring related to accessibility (a posteriori) scoring
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