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Added a step to ensure unique atom names using pdb-tools #2

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amjjbonvin
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As obabel generates overlapping atom names (e.g. all carbons are call simply C) this is giving problems downstream when using the generated PDB file.

To solve this problem I added a step using pdb_uniqname from pdb-tools to ensure unique atom names.

@amjjbonvin amjjbonvin self-assigned this Dec 14, 2023
@amjjbonvin amjjbonvin requested a review from gbayarri December 14, 2023 08:28
@gbayarri
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Hi, I think the environment.yml is incorrect, pdb-tools does not exist in anaconda, so this package should be loaded via pip:

- pip:
    - pdb-tools

Anyway, we have recently launched biobb_pdb_tools, so maybe this step could be implemented via BioBB:

https://anaconda.org/bioconda/biobb_pdb_tools

Best.

@amjjbonvin
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amjjbonvin commented Dec 14, 2023 via email

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