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Mass Spectra Matching
matchms
K-Dense-AI/claude-scientific-skills
324
Matchms is an open-source Python toolkit for metabolomics mass spectrometry workflows: import and export diverse spectra, standardize metadata, filter peaks, score spectral similarity (cosine/modified cosine), and build pipelines to identify unknown compounds from libraries.
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Zinc Compound Access
zinc-database
K-Dense-AI/claude-scientific-skills
383
Query UCSF’s ZINC22 repository of 230M+ purchasable compounds via the web UI or CartBlanche APIs to fetch IDs/SMILES, run similarity, supplier, or random sampling, and assemble docking-ready libraries for virtual screening.
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