chopralab / candiy_spectrumLinks
☆25Updated 4 years ago
Alternatives and similar repositories for candiy_spectrum
Users that are interested in candiy_spectrum are comparing it to the libraries listed below
Sorting:
- A Python wrapper for the Chemistry Development Kit (CDK)☆33Updated last week
- Mass Spectrometry for Small Molecules using Deep Learning☆130Updated 4 years ago
- ☆32Updated 8 months ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆35Updated last year
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆106Updated 2 months ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆64Updated last year
- In silico chemical library engine for high-accuracy chemical property prediction☆61Updated 4 months ago
- Schema for the Open Reaction Database☆105Updated 2 months ago
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆70Updated last week
- Python tool for generate fingerprints of a molecule☆82Updated 2 months ago
- Community-Maintained Version of mordred☆82Updated last week
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- ☆27Updated last year
- Computer-aided synthesis planning☆33Updated last week
- Automated analysis of LCMS data for high throughput chemistry experiments☆21Updated last week
- ☆17Updated 2 weeks ago
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆52Updated last month
- machine learning, molecular descriptor☆117Updated 2 years ago
- Predicting tandem mass spectra from molecules☆107Updated last month
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆37Updated this week
- Simple package for fast molecular similarity searches☆147Updated last week
- Structure-informed machine learning for kinase modeling☆57Updated this week
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆43Updated 11 months ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆79Updated last month
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆25Updated 4 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- ☆20Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago