hcji / DeepEILinks
Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks
☆36Updated last year
Alternatives and similar repositories for DeepEI
Users that are interested in DeepEI are comparing it to the libraries listed below
Sorting:
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆61Updated last week
- 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
- ☆32Updated 6 months ago
- This package is a python warpper for CFM-ID☆13Updated 2 years ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆22Updated 2 years ago
- Python tool for generate fingerprints of a molecule☆78Updated 4 months ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆22Updated last month
- Smash molecule and obtain significant fragments☆18Updated 4 years ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆60Updated last year
- ☆66Updated 10 months ago
- Prediction of metabolites formed by phase I and phase II xenobiotic metabolism.☆13Updated 3 years ago
- Mass Spectrometry for Small Molecules using Deep Learning☆128Updated 3 years ago
- Ultra-fast and Accurate Spectrum Matching☆27Updated last year
- Predicting tandem mass spectra from molecules☆98Updated last week
- ☆26Updated last year
- A python client for the ClassyFire API☆16Updated 5 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆60Updated last month
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆49Updated 3 months ago
- A Python wrapper for alvaDesc software☆10Updated 8 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆101Updated 8 months ago
- Efficiently predicting high resolution mass spectra with graph neural networks☆27Updated last year
- Automated analysis of LCMS data for high throughput chemistry experiments☆19Updated last month
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆77Updated last month
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆45Updated 2 weeks ago
- Improve the accuracy of database search by using BERT to embed MS/MS reasonably☆18Updated 8 months ago
- Open-source tool for synthons-based library design.☆79Updated 5 months ago
- Community-Maintained Version of mordred☆73Updated this week
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year