Quantum mechanic mass spectrometry calculation program
☆49Aug 1, 2025Updated 7 months ago
Alternatives and similar repositories for QCxMS
Users that are interested in QCxMS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆23Sep 5, 2025Updated 6 months ago
- Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…☆15Jun 1, 2023Updated 2 years ago
- Modular computation tool chain library☆21Mar 4, 2026Updated 3 weeks ago
- ☆37Mar 16, 2026Updated last week
- ☆36Mar 18, 2026Updated last week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Syntax highlighting for Orca input files in vim☆15Aug 29, 2022Updated 3 years ago
- Mass spectral library manager☆13Apr 9, 2020Updated 5 years ago
- Compile Mass Spectral Libraries from Various Sources☆17May 3, 2024Updated last year
- Resources for teaching quantum chemistry courses in Bonn☆41Jul 23, 2025Updated 8 months ago
- ☆20Jul 12, 2023Updated 2 years ago
- ☆15Jun 3, 2021Updated 4 years ago
- energetic sorting of conformer rotamer ensembles☆10Sep 12, 2022Updated 3 years ago
- Search spectral library with entropy similarity☆21Apr 21, 2025Updated 11 months ago
- Flash entropy search☆16Sep 24, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- deep learning based prediction of structures and functional groups from MS/MS spectra☆11Jan 31, 2025Updated last year
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆26Jan 25, 2023Updated 3 years ago
- Light-weight tight-binding framework☆192Dec 17, 2025Updated 3 months ago
- A Pipeline for LC-MS/MS Metabolomics Data Process and Analysis☆15Feb 27, 2026Updated 3 weeks ago
- Python client for TeraChem Cloud☆13Jun 19, 2025Updated 9 months ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- ☆14Dec 27, 2022Updated 3 years ago
- GC/LC-MS data analysis for environmental science☆17May 20, 2025Updated 10 months ago
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS☆16Jan 8, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆301Dec 9, 2025Updated 3 months ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 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
- Tandem Mass Spectrum Prediction with Graph Transformers☆100Aug 26, 2024Updated last year
- Metabolomics experimental design, sample metadata configuration, and sample data acquisition.☆11Jun 28, 2018Updated 7 years ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Mar 21, 2024Updated 2 years ago
- ☆15May 30, 2025Updated 9 months ago
- Metabolomics software for database-assisted deconvolution of MS/MS spectra☆19Jan 24, 2024Updated 2 years ago
- 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.
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Oct 15, 2025Updated 5 months ago
- C++ lossless and lossy mass spectrometry compression☆14Sep 16, 2021Updated 4 years ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- Spin-projected Unrestricted Hartree-Fock program☆10Aug 25, 2025Updated 7 months ago
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.☆22Mar 15, 2026Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 7 months ago