☆12Jul 28, 2022Updated 3 years ago
Alternatives and similar repositories for CMGNet
Users that are interested in CMGNet are comparing it to the libraries listed below
Sorting:
- An editor to View and Edit Chemical Spectra data (NMR, IR and MS).☆16Updated this week
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- DOSY processing☆10Mar 11, 2022Updated 3 years ago
- Cross-model Retrieval between 13C NMR Spectrum and Structure☆20Sep 18, 2021Updated 4 years ago
- A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any…☆10Jan 17, 2024Updated 2 years ago
- ☆54Aug 26, 2025Updated 6 months ago
- ☆11Nov 30, 2024Updated last year
- ☆11Apr 10, 2022Updated 3 years ago
- ☆14Mar 6, 2022Updated 3 years ago
- A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data☆26Jan 21, 2024Updated 2 years ago
- Collisional cross-section prediction for modified and multiconformational peptides☆13Feb 18, 2026Updated last week
- GAMMA C++ and PyGAMMA wrapped code packages☆10Sep 8, 2025Updated 5 months ago
- ☆12Jan 16, 2025Updated last year
- This is a R package for alignment of DIA mass-spec data☆12Jan 31, 2026Updated 3 weeks ago
- Prediction of glycopeptide fragment mass spectra by deep learning☆10Feb 20, 2024Updated 2 years ago
- a deep learning-based retention time alignment tool for large cohort LC-MS data analysis☆15Dec 6, 2023Updated 2 years ago
- ☆11Feb 5, 2024Updated 2 years ago
- NMR structure elucidation☆18Jun 16, 2025Updated 8 months ago
- MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION☆20Sep 23, 2025Updated 5 months ago
- ☆29Jun 23, 2023Updated 2 years ago
- Package for analyzing MS with Python☆10Jan 11, 2018Updated 8 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 3 years ago
- DeepMASS2 is a cross-platform GUI software tool, which enables deep-learning based metabolite annotation via semantic similarity analysis…☆14Jan 22, 2026Updated last month
- DLL and SO from Bruker.☆12Updated this week
- This package is a python warpper for CFM-ID☆13Aug 26, 2022Updated 3 years ago
- ☆13May 10, 2021Updated 4 years ago
- A bioinformatic tool facilitating automated in-source fragmentation identification☆10Sep 6, 2022Updated 3 years ago
- Predicting molecular structure from multimodal spectroscopic data☆19Jan 21, 2026Updated last month
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- ☆11Feb 20, 2026Updated last week
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS☆16Jan 8, 2026Updated last month
- Chemometric analysis methods implemented in python☆13Jul 13, 2025Updated 7 months ago
- Python package to handle and analyze GC-IMS data.☆18Feb 10, 2026Updated 2 weeks ago
- A fast and efficient spectra standardization algorithm.☆11May 2, 2019Updated 6 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆13May 16, 2025Updated 9 months ago
- Old development repository (outdated)☆14Aug 27, 2018Updated 7 years ago
- Prediction molecular structure from NMR spectra☆38Mar 19, 2024Updated last year