Qiong-Yang / FastEI
Ultra-fast and Accurate Spectrum Matching
☆24Updated 11 months ago
Related projects ⓘ
Alternatives and complementary repositories for FastEI
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆17Updated last year
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆56Updated this week
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆34Updated 8 months ago
- ☆22Updated 9 months ago
- ☆31Updated last year
- Direct-to-SVG small molecule drawer.☆23Updated 3 months ago
- Fiora is an in silico fragmentation algorithm for small compounds that produces simulated tandem mass spectra (MS/MS). The framework empl…☆24Updated this week
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆48Updated 5 months ago
- ☆10Updated 2 years ago
- a python package for molecular formula analysis in MS-based small molecule studies☆21Updated 3 weeks ago
- Predicting tandem mass spectra from molecules☆72Updated 10 months ago
- A python client for the ClassyFire API☆15Updated 4 years ago
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- ☆14Updated 6 months ago
- Flash entropy search☆14Updated last year
- DreaMS (Deep Representations Empowering the Annotation of Mass Spectra)☆21Updated last month
- ☆22Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆58Updated last month
- ☆32Updated 3 years ago
- Base image providing dependencies for ASKCOS Docker images☆12Updated 5 months ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆17Updated 2 months ago
- Mass Spectrometry for Small Molecules using Deep Learning☆110Updated 3 years ago
- ☆14Updated 2 years ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆61Updated 2 years ago
- ☆32Updated 5 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆50Updated last month
- ☆85Updated last year
- TidyMS: Tools for working with MS data in untargeted metabolomics☆53Updated 4 months ago
- Write reproducible code for getting and processing ChEMBL☆69Updated 9 months ago