⚙ nmrglue Skill (K-Dense)Skill A K-Dense Skill with instructions and a Python helper for calibrated 1D NMR FID processing, producing phased spectra, positive peak candidates, signed integrals, and reproducible processing reports. Open sourcePython Spectroscopy
◇ MS2DeepScoreModel MS2DeepScore predicts molecular structural similarity from pairs of tandem mass spectra using a Siamese neural network, with tools for spectral embeddings, inference and custom model training. Open sourcePython Spectroscopy
◇ Spec2VecModel Spec2Vec is a Python package for MS/MS spectral similarity scoring, using Word2Vec embeddings learned from mass fragments and neutral losses to compare query and reference spectra. Open sourcePython Spectroscopy
⌥ MatchmsOpen Source Matchms is a Python toolkit for importing, cleaning and comparing tandem mass spectra, with configurable processing pipelines, multiple similarity measures and sparse score storage. Open sourcePython Spectroscopy