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deprotonate pdb structure #198

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EyalRozenberg1 opened this issue Jul 26, 2022 · 1 comment
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deprotonate pdb structure #198

EyalRozenberg1 opened this issue Jul 26, 2022 · 1 comment

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@EyalRozenberg1
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On Deprotonation process on the PDB file, I see that you choose to deprotonate the file according to 'atom_name' field rather than element_symbol field.

see here:

df, by_column="atom_name", list_of_values=["H"], boolean=False

Is there a reason why not to deprotonate according to element_symbol?
Your approach lives some H atoms in the PDB file. I could not find any explanation why they are more important than those that were deprotonated.
Thanks

a-r-j added a commit that referenced this issue Jul 27, 2022
@a-r-j a-r-j mentioned this issue Jul 27, 2022
5 tasks
a-r-j added a commit that referenced this issue Aug 1, 2022
* correct deprotonation selection #198

* Add MSE to constants #200

* fix chain id check in atomic edges #199

* missing comma

* fix code smell

* black

* fix input validation

* fix input validation

* fix input validation

* fix input validation

* fix input validation

* update changelog
@a-r-j
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a-r-j commented Aug 1, 2022

Thanks for the report, Eyal! Should be fixed in 1.5.1 :)

@a-r-j a-r-j closed this as completed Aug 1, 2022
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