matchms / ms2deepscoreLinks
Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
☆71Updated 2 weeks ago
Alternatives and similar repositories for ms2deepscore
Users that are interested in ms2deepscore are comparing it to the libraries listed below
Sorting:
- ☆33Updated 11 months ago
- ☆22Updated 2 months ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆68Updated last year
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆57Updated last week
- ☆71Updated last year
- ☆28Updated last year
- ☆25Updated 4 months ago
- SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository…☆127Updated 2 weeks ago
- A Python implementation of Baffling Recursive Algorithm for Isotopic distributioN calculations☆23Updated 6 months ago
- a python package for molecular formula analysis in MS-based small molecule studies☆31Updated 4 months ago
- A python client for the ClassyFire API☆16Updated 5 years ago
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆44Updated last month
- Word2Vec based similarity measure of mass spectrometry data.☆77Updated last week
- Bottom-up MS/MS interrogation & Experiment-specific global annotation☆30Updated 11 months ago
- TidyMS: Tools for working with MS data in untargeted metabolomics☆58Updated last year
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆98Updated last week
- Set of useful HADDOCK utility scripts☆55Updated 2 months ago
- ☆36Updated this week
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Updated last year
- Improve the accuracy of database search by using BERT to embed MS/MS reasonably☆19Updated last year
- Untargeted metabolomics workflow for data processing and analysis written in Jupyter notebooks (Python)☆23Updated last year
- Efficiently predicting high resolution mass spectra with graph neural networks☆30Updated 2 years ago
- ☆15Updated 4 years ago
- Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS (Nat Biotechnology)☆119Updated last month
- ☆23Updated 7 months ago
- Spectral entropy for mass spectrometry data.☆34Updated last month
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆81Updated 2 weeks ago
- Predicting tandem mass spectra from molecules☆114Updated 3 weeks ago
- ☆51Updated 11 months ago
- An open-source library for the analysis of protein interactions.☆33Updated 3 years ago