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Fix fragment similarity function call#21

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950288 wants to merge 1 commit intoBioinfoMachineLearning:mainfrom
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Fix fragment similarity function call#21
950288 wants to merge 1 commit intoBioinfoMachineLearning:mainfrom
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@950288
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@950288 950288 commented Mar 5, 2026

Pass a copy of the mol_true_frag to find_most_similar_frag function to avoid modifying the original mol_true_frag.

this pull request fixes #20

Pass a copy of the mol_true_frag to find_most_similar_frag function to avoid modifying the original mol_true_frag
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Thanks, @950288.

I'm closing this issue, since I've addressed the bug in another PR.

@amorehead amorehead closed this Mar 21, 2026
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Bug in select_primary_ligands_in_df: true ligand coordinates are modified during fragment selection, causing artificially low RMSD

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