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Adding functions to get and add missing bonds #74

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dprada opened this issue Jun 30, 2022 · 1 comment
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Adding functions to get and add missing bonds #74

dprada opened this issue Jun 30, 2022 · 1 comment
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enhancement New feature or request
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@dprada
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dprada commented Jun 30, 2022

The need of adding two functions to get and add missing bonds from/to a molecular system arises when working with the demo files coming from NGLView is checked: the gro file has no bonds and the pdb bonds are not properly processed.

The way to include or detect covalent bonds should be similar to what is included in pytraj and probably in ParmED (this last library should be checked).

These two functions should be added to the module build.

@dprada dprada self-assigned this Jun 30, 2022
@dprada dprada changed the title Adding methods to get and add missing bonds Adding functions to get and add missing bonds Jun 30, 2022
@dprada dprada added the enhancement New feature or request label Jun 30, 2022
@dprada dprada added this to the 0.7.0 milestone Jun 30, 2022
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dprada commented Jun 30, 2022

I have already a first half-cooked draft of these functions in my forked repo.

@dprada dprada modified the milestones: 0.7.0, 0.7.1 Feb 6, 2023
@dprada dprada closed this as completed Mar 17, 2025
@github-project-automation github-project-automation bot moved this from In Progress to Done in MolSysMT Mar 17, 2025
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