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Remove hydrogens when mutating #113

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ayushkarnawat opened this issue Apr 25, 2020 · 0 comments
Open

Remove hydrogens when mutating #113

ayushkarnawat opened this issue Apr 25, 2020 · 0 comments
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documentation Improvements or additions to documentation enhancement Improvement to existing feature or code good first issue Good for newcomers performance Performance related issues/improvements

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@ayushkarnawat
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Currently, we keep all the Hs when mutating a 3D structure. Although they are (somewhat) useful, at times they add too much complexity into the 3D structure, especially when ONLY the "core" backbone of each amino acid is needed.

We should allow the user to specify if they want to add (or remove) the Hs from the 3D molecular structure. This will (a) allow for an backbone only 3D representation, and (b) result in faster computation of features since we don't have to worry about the Hs.

@ayushkarnawat ayushkarnawat added documentation Improvements or additions to documentation enhancement Improvement to existing feature or code good first issue Good for newcomers performance Performance related issues/improvements labels Apr 25, 2020
@ayushkarnawat ayushkarnawat self-assigned this Apr 25, 2020
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Labels
documentation Improvements or additions to documentation enhancement Improvement to existing feature or code good first issue Good for newcomers performance Performance related issues/improvements
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