a python package for molecular formula analysis in MS-based small molecule studies
☆33Jan 28, 2026Updated last month
Alternatives and similar repositories for msbuddy
Users that are interested in msbuddy are comparing it to the libraries listed below
Sorting:
- Molecular formula discovery via bottom-up MS/MS interrogation☆13Sep 4, 2024Updated last year
- The Mass Spec Query Language (MassQL) is a domain specific language meant to be a succinct way to express a query in a mass spectrometry …☆56Dec 10, 2025Updated 2 months ago
- ☆12Jan 16, 2025Updated last year
- ☆16Jul 20, 2022Updated 3 years ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆23Oct 13, 2025Updated 4 months ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆75Jun 5, 2024Updated last year
- Package to perform annotations of features from LC-MS All-ion fragmentation (AIF) metabolomics datasets☆13Updated this week
- Bottom-up MS/MS interrogation & Experiment-specific global annotation☆31Dec 19, 2024Updated last year
- Untargeted metabolomics workflow for data processing and analysis written in Jupyter notebooks (Python)☆24Nov 11, 2024Updated last year
- a *biosynformatic* fingerprint to explore natural product distance and diversity☆21Aug 30, 2025Updated 6 months ago
- asari, metabolomics data preprocessing☆59Jan 29, 2026Updated last month
- A bioinformatic tool facilitating automated in-source fragmentation identification☆10Sep 6, 2022Updated 3 years ago
- Metabolomics software for database-assisted deconvolution of MS/MS spectra☆19Jan 24, 2024Updated 2 years ago
- Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…☆15Jun 1, 2023Updated 2 years ago
- R Interface to the ClassyFire REST API☆12Feb 21, 2025Updated last year
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS☆16Jan 8, 2026Updated last month
- ☆22Sep 18, 2025Updated 5 months ago
- ☆11Oct 7, 2025Updated 4 months ago
- Predicting tandem mass spectra from molecules☆131Feb 10, 2026Updated 3 weeks ago
- A Pipeline for LC-MS/MS Metabolomics Data Process and Analysis☆15Updated this week
- data processing for MS-based metabolomics☆15Nov 10, 2024Updated last year
- Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.☆249Feb 11, 2026Updated 2 weeks ago
- Predicting MS1 precursor chemical formula from MS/MS data☆24Sep 20, 2023Updated 2 years ago
- Spectral entropy for mass spectrometry data.☆36Dec 25, 2025Updated 2 months ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago
- OpenAPI based libraries for different programming languages like R and Python☆19Feb 19, 2026Updated last week
- PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.☆22Jan 20, 2026Updated last month
- FBMN-STATS: A hitchhiker's guide to statistical analysis of Feature-based Molecular Networks☆44Jun 23, 2025Updated 8 months ago
- A workflow for metabolite identification and accurate profiling in multidimensional LC-IM-MS-DIA measurements. DOI: 10.5281/zenodo.☆16Apr 25, 2023Updated 2 years ago
- TidyMS: Tools for working with MS data in untargeted metabolomics☆60Jul 13, 2024Updated last year
- MS2Query - machine learning assisted library querying of MS/MS spectra☆55Nov 6, 2025Updated 3 months ago
- Large-scale tandem mass spectrum clustering using fast nearest neighbor searching.☆33Feb 12, 2026Updated 2 weeks ago
- ☆37Dec 15, 2025Updated 2 months ago
- Untargeted metabolomics workflow for large-scale data processing and analysis implemented in Snakemake☆31Jan 5, 2025Updated last year
- ☆11Nov 30, 2024Updated last year
- CoreMS is a comprehensive mass spectrometry software framework☆64Feb 9, 2026Updated 3 weeks ago
- BEAMSpy - Birmingham mEtabolite Annotation for Mass Spectrometry (Python Package)☆19May 12, 2023Updated 2 years ago
- Flash entropy search☆16Sep 24, 2023Updated 2 years ago
- ☆24Feb 24, 2026Updated last week