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Added RDkit tool to calculate structural similarity between files.#784

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Added RDkit tool to calculate structural similarity between files.#784
hechth wants to merge 3 commits into
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hechth/issue746

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@hechth

@hechth hechth commented Jul 8, 2026

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Closes #746

Further additions could see implementation and support of tabular inputs with a specific column to identify structural information.

@hechth hechth requested review from bgruening and mbodova July 8, 2026 11:50
Updated categories to include 'Computational chemistry' and removed 'Cheminformatics' and 'Similarity Search'.
@bgruening

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@hechth isn't that this tool https://github.com/bgruening/galaxytools/blob/master/chemicaltoolbox/simsearch/simsearch.xml

chemfp supports RDkit fingerprints and similarity searches.

We also have this RDKit tool suite: https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit

Let me know if you need this tool here and I will review.

@bgruening

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Here is the FPS tools, where FPS is a fingerprint standard file: https://github.com/bgruening/galaxytools/blob/master/chemicaltoolbox/chemfp/mol2fps.xml

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[New Tool Request]: RDKit Chem calculate structural similarity

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