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Small fix in prodyutils.py #173

Merged
merged 1 commit into from
Sep 26, 2024
Merged

Small fix in prodyutils.py #173

merged 1 commit into from
Sep 26, 2024
+4 −2

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rwxayheee
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The change is to assign rdkit_atom.SetPDBResidueInfo before mol.AddAtom(rdkit_atom). This seemed to fix #168 (and maybe the comment # TODO passibg values at constructor not working? in the code block?)

@rwxayheee
small fix in prodyutils.py;
b8987f1 
assign rdkit_atom.SetPDBResidueInfo before mol.AddAtom(rdkit_atom)
@rwxayheee rwxayheee requested a review from diogomart September 25, 2024 19:32
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There are two functions that need the fix: _prody_residue_to_rdkit and _prody_hierarchy_to_rdkit. Most code is duplicated and we might not need to treat Prody residues and Prody selections differently because a for loop over either type iterates over atoms. @sforli is there a reason to treat selections differently from residues?

@diogomart diogomart merged commit 4eff758 into forlilab:develop Sep 26, 2024
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@rwxayheee @diogomart