Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RASSP)
☆28Jan 25, 2023Updated 3 years ago
Alternatives and similar repositories for rassp-public
Users that are interested in rassp-public are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tandem Mass Spectrum Prediction with Graph Transformers☆100Aug 26, 2024Updated last year
- Ultra-fast and Accurate Spectrum Matching☆36Jun 3, 2026Updated last month
- Efficiently predicting high resolution mass spectra with graph neural networks☆32Aug 3, 2023Updated 2 years ago
- ☆11Nov 30, 2024Updated last year
- Predicting tandem mass spectra from molecules☆147Jul 9, 2026Updated 2 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆15Jun 3, 2021Updated 5 years ago
- Repo hosting the MetFrag website☆11Apr 6, 2026Updated 3 months ago
- Mass Spectrometry for Small Molecules using Deep Learning☆138Jun 30, 2021Updated 5 years ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆24Updated this week
- Flash entropy search☆18Sep 24, 2023Updated 2 years ago
- Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification☆18Jun 19, 2023Updated 3 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆53Apr 28, 2026Updated 3 months ago
- Predicting MS1 precursor chemical formula from MS/MS data☆26Sep 20, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆35Mar 21, 2024Updated 2 years ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago
- The dataset, code, and software for the paper 'Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhan…☆19Jul 18, 2023Updated 3 years ago
- The Database Infrastructure for Mass Spectrometry (DIMSpec) project☆27Jun 27, 2025Updated last year
- Shiny app for retention time prediction☆11Dec 1, 2025Updated 7 months ago
- Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…☆16Jun 1, 2023Updated 3 years ago
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 11 months ago
- Old development repository (outdated)☆14Aug 27, 2018Updated 7 years ago
- Plotting mass spectra with Matplotlib☆35Nov 11, 2016Updated 9 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Compile Mass Spectral Libraries from Various Sources☆20May 3, 2024Updated 2 years ago
- eMetabolomics project: Mass Annotation based on in silico Generated Metabolites☆17Oct 30, 2022Updated 3 years ago
- geoRge: a computational tool for stable isotope labelling detection in LC/MS-based untargeted metabolomics☆11Sep 17, 2021Updated 4 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- Search spectral library with entropy similarity☆21Apr 21, 2025Updated last year
- Metabolomics software for database-assisted deconvolution of MS/MS spectra☆20Jan 24, 2024Updated 2 years ago
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆39Apr 15, 2026Updated 3 months ago
- Scoring functions to compare MS/MS spectra☆11Feb 22, 2017Updated 9 years ago
- A Python tool for creating and downsampling chemical pointclouds.☆13Apr 18, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository…☆159Updated this week
- ☆15Oct 4, 2021Updated 4 years ago
- Relaunch of the initial MetFrag project.☆19Mar 9, 2026Updated 4 months ago
- GPU-Accelerated Cosine Similarity for Tandem Mass Spectrometry☆18Nov 4, 2025Updated 8 months ago
- ☆24Mar 26, 2025Updated last year
- ☆33May 30, 2023Updated 3 years ago
- Software tool for identifying lipids in LC-MS/MS-based lipidomics data☆23Apr 13, 2022Updated 4 years ago