☆29Jun 23, 2023Updated 3 years ago
Alternatives and similar repositories for Spec2Mol
Users that are interested in Spec2Mol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This package is a python warpper for CFM-ID☆13Aug 26, 2022Updated 3 years ago
- ☆75Aug 21, 2024Updated last year
- ☆12Jul 28, 2022Updated 3 years ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆80Jun 5, 2024Updated 2 years ago
- eMetabolomics project: Mass Annotation based on in silico Generated Metabolites☆17Oct 30, 2022Updated 3 years 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.
- data processing for MS-based metabolomics☆15May 28, 2026Updated last month
- SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository…☆154Jun 15, 2026Updated 2 weeks ago
- ChemPile project☆19Jul 31, 2025Updated 11 months ago
- Predicting tandem mass spectra from molecules☆143Jun 14, 2026Updated 2 weeks ago
- Official implementation for paper "Raman spectra matching with contrastive representation learning"☆19Nov 22, 2022Updated 3 years ago
- ☆16Jan 2, 2024Updated 2 years ago
- MetEx is a tool to extract and annotate metabolites from liquid chromatography–mass spectrometry data.☆18Nov 14, 2023Updated 2 years ago
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆86Jun 23, 2026Updated last week
- A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data☆25Jan 21, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- This python module allows to extract data from the RAW-file-format produces by devices from Thermo Fisher Scientific.☆22Dec 30, 2024Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆18Sep 29, 2023Updated 2 years ago
- Nextflow-powered MS-DIAL☆14May 30, 2026Updated last month
- deep learning based prediction of structures and functional groups from MS/MS spectra☆13Jan 31, 2025Updated last year
- Cross-model Retrieval between 13C NMR Spectrum and Structure☆20Sep 18, 2021Updated 4 years ago
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆15May 16, 2025Updated last year
- Relaunch of the initial MetFrag project.☆19Mar 9, 2026Updated 3 months ago
- Molecular fingerprint prediction from MS/MS (FingerID).☆19Feb 28, 2018Updated 8 years ago
- A deep learning framework for predicting chemical synthesis☆27Aug 12, 2024Updated last year
- 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.
- ☆23Jul 25, 2024Updated last year
- R Interface to the ClassyFire REST API☆15May 20, 2026Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆70Mar 27, 2023Updated 3 years ago
- Predicting MS1 precursor chemical formula from MS/MS data☆25Sep 20, 2023Updated 2 years ago
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆56Jun 23, 2025Updated last year
- ☆29Apr 11, 2024Updated 2 years ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆35Mar 21, 2024Updated 2 years ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆24Apr 18, 2026Updated 2 months ago
- A point cloud based deep learning model for untargeted feature detection and quantification in profile LC-HRMS data☆28Aug 28, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆30Jan 15, 2026Updated 5 months ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆27Jan 25, 2023Updated 3 years ago
- ☆29Jan 16, 2026Updated 5 months ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆19May 3, 2021Updated 5 years ago
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆38Apr 11, 2026Updated 2 months ago
- Predicting glycan structure from LC-MS/MS data☆35Jun 17, 2026Updated 2 weeks ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆11Sep 19, 2023Updated 2 years ago