Qiong-Yang / FastEILinks
Ultra-fast and Accurate Spectrum Matching
☆28Updated last year
Alternatives and similar repositories for FastEI
Users that are interested in FastEI are comparing it to the libraries listed below
Sorting:
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆67Updated 2 weeks ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆63Updated last year
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆35Updated last year
- ☆32Updated 7 months ago
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆35Updated this week
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆23Updated 2 years ago
- a python package for molecular formula analysis in MS-based small molecule studies☆28Updated 3 weeks ago
- A python client for the ClassyFire API☆16Updated 5 years ago
- Efficiently predicting high resolution mass spectra with graph neural networks☆28Updated 2 years ago
- Mass Spectrometry for Small Molecules using Deep Learning☆127Updated 4 years ago
- ☆35Updated 2 months ago
- Predicting tandem mass spectra from molecules☆103Updated 3 weeks ago
- Improve the accuracy of database search by using BERT to embed MS/MS reasonably☆18Updated 9 months ago
- This work was published on Analytical Chemistry: Full-Spectrum Prediction of Peptides Tandem Mass Spectra using Deep Neural Network☆31Updated 2 years ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆22Updated 3 months ago
- ☆27Updated last year
- In silico chemical library engine for high-accuracy chemical property prediction☆60Updated 3 months ago
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆52Updated 3 weeks ago
- Bottom-up MS/MS interrogation & Experiment-specific global annotation☆29Updated 7 months ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆33Updated 6 years ago
- Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another not…☆36Updated 3 months ago
- ☆20Updated last year
- Automated analysis of LCMS data for high throughput chemistry experiments☆20Updated 2 months ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆32Updated 3 weeks ago
- an integrated tool for molecular docking and virtual screening☆69Updated last month
- ☆19Updated 4 months ago
- ☆68Updated 11 months ago
- ☆24Updated last year
- Python-based Informatics Kit for Analysing Chemical Units☆71Updated last year
- Pymol ScrIpt COllection (PSICO)☆60Updated last month