Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification
☆19Jun 19, 2023Updated 3 years ago
Alternatives and similar repositories for SigmaCCS
Users that are interested in SigmaCCS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Collisional cross-section prediction for modified and multiconformational peptides☆14Aug 26, 2026Updated 3 weeks ago
- Component Identification with Raman Spectroscopy Made Easy☆21Jan 16, 2025Updated last year
- DLL and SO from Bruker.☆12Feb 25, 2026Updated 6 months ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆28Jan 25, 2023Updated 3 years ago
- Prediction of glycopeptide fragment mass spectra by deep learning☆12Feb 20, 2024Updated 2 years 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.
- The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of CCS for molecular ions. Based…☆17May 11, 2020Updated 6 years ago
- Ultra-fast and Accurate Spectrum Matching☆37Jun 3, 2026Updated 3 months ago
- Reference pipeline for FDR-controlled metabolite annotation for imaging mass spectrometry☆21Nov 15, 2016Updated 9 years ago
- An open-source prediction framework for peptide ion collision cross section (CCS) values with python.☆15Oct 6, 2023Updated 2 years ago
- ☆16Nov 26, 2021Updated 4 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections☆15Aug 31, 2026Updated 3 weeks ago
- AlphaFlow Reinforcement Learning☆10Jul 30, 2026Updated last month
- Data and code required to reach the main conclusions of the fastsmcg paper☆11Sep 19, 2023Updated 3 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.
- ☆41Aug 25, 2026Updated 3 weeks ago
- A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data☆26Jan 21, 2024Updated 2 years ago
- ☆11Dec 27, 2021Updated 4 years ago
- Methods of druglikeness prediction☆16Nov 7, 2022Updated 3 years ago
- Lipid identification software for discovery LC-MS/MS☆12Mar 29, 2019Updated 7 years ago
- ☆15Jul 4, 2023Updated 3 years ago
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆15Jun 9, 2023Updated 3 years ago
- Software tool for identifying lipids in LC-MS/MS-based lipidomics data☆23Apr 13, 2022Updated 4 years ago
- A MALDI Mass Spectrometry Bioinformatics Platform☆31Jun 10, 2026Updated 3 months 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.
- In silico chemical library engine for high-accuracy chemical property prediction☆64May 2, 2025Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Sep 1, 2025Updated last year
- GPU-Accelerated Cosine Similarity for Tandem Mass Spectrometry☆18Nov 4, 2025Updated 10 months ago
- Modular and user-friendly platform for AI-assisted rescoring of peptide identifications☆66Updated this week
- K-BERT for molecular property prediction.☆31Jul 25, 2022Updated 4 years ago
- Streamlining Mass Spectrometry Data Visualization with Pandas☆25Sep 16, 2026Updated last week
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 3 years ago
- ☆22Mar 26, 2025Updated last year
- A Raman spectral search library for biological molecules identification, over a database of 140 components, including lipids, proteins, c…☆22Jul 16, 2025Updated last year
- 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.
- ☆16Feb 21, 2022Updated 4 years ago
- Tandem Mass Spectrum Prediction with Graph Transformers☆101Aug 26, 2024Updated 2 years ago
- ☆11Apr 10, 2022Updated 4 years ago
- MS²PIP: Fast and accurate peptide spectrum prediction for multiple fragmentation methods, instruments, and labeling techniques.☆50Jul 13, 2026Updated 2 months ago
- Implementation Of Disney's Paper☆17Oct 3, 2023Updated 2 years ago
- ☆13Jan 16, 2025Updated last year
- Some interesting transcription model wrapper☆13Sep 23, 2021Updated 5 years ago