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matchms / ms2query_2 Public

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Add spectra to reference lib - #9

#9

Open

niekdejonge wants to merge 21 commits into

refactor_spectrum_setmatchms/ms2query_2:refactor_spectrum_setfrom

add_spectra_to_reference_libmatchms/ms2query_2:add_spectra_to_reference_libCopy head branch name to clipboard

Conversation Commits21 (21)Checks Files changed

Open

Add spectra to reference lib#9
niekdejonge wants to merge 21 commits into
refactor_spectrum_setfrom
add_spectra_to_reference_lib

Commits

Commits on Jul 3, 2026

Add fingerprints from dataframe method
niekdejonge
committed
Add a save option to ReferenceLibrary
niekdejonge
committed
Remove saving from create_from_spectra
niekdejonge
committed
Add add_spectra functionality
niekdejonge
committed
Fix bug testing file is a file
niekdejonge
committed
Fix bug
niekdejonge
committed
Compute tanimoto scores in batches to reduce memory footprint
niekdejonge
committed
Add add spectra to tutorial
niekdejonge
committed

Commits on Jul 6, 2026

Use first 14 inchikey characters for grouping from dataframe
niekdejonge
committed
Clean up init and make setter for refence metadata
niekdejonge
committed
Add __eq__ to top_k_tanimoto
niekdejonge
committed
Add test_add_spectra
niekdejonge
committed
Slight speedup of init
niekdejonge
committed
Add ms2deepscore to results and query spectrum metadata
niekdejonge
committed

Commits on Jul 7, 2026

Add subset embeddings from index
niekdejonge
committed
Add run_semi_targeted_ms2query
niekdejonge
committed
Add test_run-semi_targeted_search
niekdejonge
committed

Commits on Jul 8, 2026

Restructure code to reduce code duplication
niekdejonge
committed
Add check that inchikey in library
niekdejonge
committed
Update readme and tutorial
niekdejonge
committed
Merge branch 'refactor_spectrum_set' into add_spectra_to_reference_lib
niekdejonge
authored

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