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Small problem with delete_atom or molsetup.Atom #233

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rwxayheee opened this issue Nov 12, 2024 · 1 comment
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Small problem with delete_atom or molsetup.Atom #233

rwxayheee opened this issue Nov 12, 2024 · 1 comment
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There might be a small problem with function delete_atom (making a dummy atom) in MoleculeSetup

Meeko/meeko/molsetup.py

Line 687 in c938ebd

def delete_atom(self, atom_index: int): 

from meeko.molsetup import Atom
Atom(1, is_dummy=True)

None of our cli scripts are currently using this, but I can provide a fix in the future
@rwxayheee rwxayheee self-assigned this Nov 12, 2024
@rwxayheee rwxayheee mentioned this issue Nov 12, 2024
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@rwxayheee rwxayheee mentioned this issue Nov 27, 2024
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fixed in #255

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