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Provide selection API for partial alignment #26

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jaimergp opened this issue Apr 20, 2020 · 3 comments · Fixed by #115
Open

Provide selection API for partial alignment #26

jaimergp opened this issue Apr 20, 2020 · 3 comments · Fixed by #115
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enhancement New feature or request module-structure-superposition Concerns opencadd.structure.superposition module

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@jaimergp
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Do you operate on full pdbs, or is it possible to select protein chains?

Originally posted by @AndreaVolkamer in #22 (comment)

@pipaj97
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pipaj97 commented Apr 20, 2020

Atomium is capable of selecting chains from a atomium.Model.
Wouldn't it be enough to just add a new argument for the cli?
For example: structuralalignment STRUCTURE1 STRUCTURE2 --method=METHOD --chain=A
This would take only the chain A of structure1 and structure2

you can save this chain as a pdb

@pipaj97
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pipaj97 commented Apr 20, 2020

It should also be possible to select specified ligands and residues, if we want that.

@jaimergp
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I'd rather do a more general approach, like --selection, correlative for each input structure. I need to give the syntax a thought though. We can pass the string directly to atomium selection queries or try to mimic selection languages from other libraries (mdtraj, Chimera, Amber...).

@jaimergp jaimergp added the enhancement New feature or request label Apr 21, 2020
@dominiquesydow dominiquesydow added the module-structure-superposition Concerns opencadd.structure.superposition module label Sep 8, 2021
@pipaj97 pipaj97 linked a pull request Oct 31, 2021 that will close this issue
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Labels
enhancement New feature or request module-structure-superposition Concerns opencadd.structure.superposition module
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3 participants