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Alternate Locations #186

Merged
merged 7 commits into from
Oct 9, 2024
Merged

Alternate Locations #186

merged 7 commits into from
Oct 9, 2024

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diogomart
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@diogomart diogomart requested a review from rwxayheee October 4, 2024 18:27
@diogomart
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Still need to update the Prody path, but it is already working for --pdb / LinkedRDKitChorizo.from_pdb_string().

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Hi @diogomart
Thanks for the nice work. I tested some examples and it works for --pdb. I just have some very minor edits to protect from invalid inputs (empty or altloc with just space) that lead to the programming bug. Please let me know if I can be of any further assistance!

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Great catch @rwxayheee thank you for testing!

@diogomart diogomart marked this pull request as ready for review October 9, 2024 02:21
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All looks good to me. I just added the missing ambiguous dict for ALA I noticed when testing.
Please merge whenever you're ready to. Thanks again for the nice work!

@diogomart diogomart merged commit 94793f7 into develop Oct 9, 2024
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@diogomart diogomart deleted the altloc branch October 9, 2024 05:17
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2 participants