iomega / spec2vec_gnps_data_analysis
Analysis and benchmarking of mass spectra similarity measures using gnps data set.
☆23Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for spec2vec_gnps_data_analysis
- ☆22Updated last year
- Untargeted metabolomics workflow for data processing and analysis written in Jupyter notebooks (Python)☆18Updated last week
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆56Updated this week
- ☆14Updated 6 months ago
- ☆31Updated last year
- Peak detection for untargeted metabolomics using Neural Network. High-level API based on peakonly by @Arseha.☆14Updated 6 months ago
- a python package for molecular formula analysis in MS-based small molecule studies☆21Updated 3 weeks ago
- ☆22Updated 9 months ago
- ☆27Updated 6 months ago
- Word2Vec based similarity measure of mass spectrometry data.☆62Updated 3 months ago
- ☆19Updated last month
- ☆19Updated last year
- ML models to convert molecules to ESI mass spectra and maybe back again☆9Updated 2 years ago
- Base image providing dependencies for ASKCOS Docker images☆12Updated 5 months ago
- BEAMSpy - Birmingham mEtabolite Annotation for Mass Spectrometry (Python Package)☆17Updated last year
- A Python wrapper for the Chemistry Development Kit (CDK)☆30Updated 5 years ago
- Efficiently predicting high resolution mass spectra with graph neural networks☆24Updated last year
- Fiora is an in silico fragmentation algorithm for small compounds that produces simulated tandem mass spectra (MS/MS). The framework empl…☆24Updated this week
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆28Updated last week
- Computational Analysis of Novel Drug Opportunities☆35Updated this week
- A small library to provide peak picking for software processing mass spectrometry data☆20Updated 2 months ago
- Direct-to-SVG small molecule drawer.☆23Updated 3 months ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- ☆10Updated 2 years ago
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆38Updated this week
- A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data☆17Updated 10 months ago
- DreaMS (Deep Representations Empowering the Annotation of Mass Spectra)☆21Updated last month
- NeatMS is an open source python package for untargeted LCMS signal labelling and filtering.☆28Updated 3 years ago
- Bottom-up MS/MS interrogation & Experiment-specific global annotation☆29Updated 2 months ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆35Updated last year