Quantum mechanic mass spectrometry calculation program
☆49Aug 1, 2025Updated 11 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☆25Sep 5, 2025Updated 10 months ago
- Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…☆16Jun 1, 2023Updated 3 years ago
- ☆41Mar 16, 2026Updated 4 months ago
- ☆36Apr 15, 2026Updated 3 months ago
- Modular computation tool chain library☆23Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Syntax highlighting for Orca input files in vim☆16Aug 29, 2022Updated 3 years ago
- Mass spectral library manager☆13Apr 9, 2020Updated 6 years ago
- ☆15Jun 3, 2021Updated 5 years ago
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 6 months ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated this week
- ☆20Jul 12, 2023Updated 3 years ago
- Search spectral library with entropy similarity☆21Apr 21, 2025Updated last year
- energetic sorting of conformer rotamer ensembles☆10Sep 12, 2022Updated 3 years ago
- Flash entropy search☆18Sep 24, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Compile Mass Spectral Libraries from Various Sources☆20May 3, 2024Updated 2 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
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS☆16Jan 8, 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
- deep learning based prediction of structures and functional groups from MS/MS spectra☆13Jan 31, 2025Updated last year
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated last week
- A Pipeline for LC-MS/MS Metabolomics Data Process and Analysis☆17Updated this week
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Light-weight tight-binding framework☆213Updated this week
- 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.
- ☆14Dec 27, 2022Updated 3 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- GC/LC-MS data analysis for environmental science☆18Apr 9, 2026Updated 3 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆337Jun 16, 2026Updated last month
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago
- Tandem Mass Spectrum Prediction with Graph Transformers☆100Aug 26, 2024Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆54Jun 25, 2026Updated last month
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Metabolomics experimental design, sample metadata configuration, and sample data acquisition.☆11Jun 28, 2018Updated 8 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆35Mar 21, 2024Updated 2 years ago
- ☆16May 27, 2026Updated last month
- Metabolomics software for database-assisted deconvolution of MS/MS spectra☆20Jan 24, 2024Updated 2 years ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Multipurpose ab initio MD program.☆12Jul 6, 2026Updated 2 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 2 months ago