Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RASSP)
☆26Jan 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☆35Nov 27, 2023Updated 2 years ago
- 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☆137Apr 6, 2026Updated last week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Mass Spectrometry for Small Molecules using Deep Learning☆135Jun 30, 2021Updated 4 years ago
- Repo hosting the MetFrag website☆10Apr 6, 2026Updated last week
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆23Updated this week
- Flash entropy search☆16Sep 24, 2023Updated 2 years ago
- Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification☆17Jun 19, 2023Updated 2 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- ☆15Jun 3, 2021Updated 4 years ago
- Predicting MS1 precursor chemical formula from MS/MS data☆24Sep 20, 2023Updated 2 years ago
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆49Feb 23, 2026Updated last month
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Mar 21, 2024Updated 2 years ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago
- The Database Infrastructure for Mass Spectrometry (DIMSpec) project☆26Jun 27, 2025Updated 9 months ago
- Shiny app for retention time prediction☆11Dec 1, 2025Updated 4 months ago
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 8 months ago
- Compile Mass Spectral Libraries from Various Sources☆17May 3, 2024Updated last year
- Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…☆15Jun 1, 2023Updated 2 years ago
- The dataset, code, and software for the paper 'Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhan…☆19Jul 18, 2023Updated 2 years ago
- Old development repository (outdated)☆14Aug 27, 2018Updated 7 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Plotting mass spectra with Matplotlib☆35Nov 11, 2016Updated 9 years ago
- Generator of SMILES string from bigSMILES with extension☆35May 15, 2025Updated 11 months ago
- ☆25Updated this week
- eMetabolomics project: Mass Annotation based on in silico Generated Metabolites☆17Oct 30, 2022Updated 3 years ago
- Machine Learning dataset splitting for life sciences.☆37Jul 3, 2024Updated last year
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆37Apr 10, 2026Updated last week
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION☆20Sep 23, 2025Updated 6 months ago
- Search spectral library with entropy similarity☆21Apr 21, 2025Updated 11 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- geoRge: a computational tool for stable isotope labelling detection in LC/MS-based untargeted metabolomics☆11Sep 17, 2021Updated 4 years ago
- Metabolomics software for database-assisted deconvolution of MS/MS spectra☆19Jan 24, 2024Updated 2 years ago
- ☆15Oct 4, 2021Updated 4 years ago
- ☆34May 30, 2023Updated 2 years ago
- SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository…☆145Apr 2, 2026Updated 2 weeks ago
- Relaunch of the initial MetFrag project.☆19Mar 9, 2026Updated last month
- ☆24Mar 26, 2025Updated last year