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68 makescaffoldgeneric set all carbons to wild card symbols to allow a substrcutre search #69

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c-w-feldmann
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@c-w-feldmann c-w-feldmann marked this pull request as ready for review August 22, 2024 13:23
@c-w-feldmann c-w-feldmann self-assigned this Aug 22, 2024
@c-w-feldmann c-w-feldmann added the type: enhancement New feature or request label Aug 22, 2024
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@JochenSiegWork JochenSiegWork left a comment

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The commit message mentions that these changes help with substructure search. Based on the code changes it's not obvious to me how you would want to do a substructure search with generic atoms/bonds. Can you explain this to me or even in the docs if it fits there?

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tests/test_elements/test_mol2mol/test_mol2scaffold.py Outdated Show resolved Hide resolved
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The PR looks good to me besides the last comment. If this is fixed it can be merged.

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@c-w-feldmann c-w-feldmann merged commit 4f69b9f into main Sep 6, 2024
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@c-w-feldmann c-w-feldmann deleted the 68-makescaffoldgeneric-set-all-carbons-to-wild-card-symbols-to-allow-a-substrcutre-search branch September 6, 2024 11:25
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MakescaffoldGeneric: set all carbons to wild-card symbols (*) to allow a substrcutre search
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