Bayer-Group / MOCCALinks
☆30Updated 5 months ago
Alternatives and similar repositories for MOCCA
Users that are interested in MOCCA are comparing it to the libraries listed below
Sorting:
- ☆28Updated last year
- Direct-to-SVG small molecule drawer.☆27Updated 7 months ago
- ☆32Updated 9 months ago
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆71Updated last month
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆67Updated last year
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆52Updated this week
- MOlecule fRagmenTAtion fRamework☆27Updated this week
- Automated analysis of LCMS data for high throughput chemistry experiments☆22Updated this week
- A Python wrapper for the Chemistry Development Kit (CDK)☆37Updated last month
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆39Updated last week
- deep learning based prediction of structures and functional groups from MS/MS spectra☆11Updated 8 months ago
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆43Updated last year
- Untargeted metabolomics workflow for data processing and analysis written in Jupyter notebooks (Python)☆22Updated 11 months ago
- A python client for the ClassyFire API☆16Updated 5 years ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Updated last year
- ☆21Updated 3 weeks ago
- In silico chemical library engine for high-accuracy chemical property prediction☆61Updated 5 months ago
- ☆36Updated 4 months ago
- ☆23Updated 6 months ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆80Updated 3 months ago
- ☆17Updated last month
- The code for the QuickVina homepage.☆35Updated 2 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Updated last year
- ☆26Updated 2 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆109Updated 3 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.☆22Updated this week
- A JupyterLab plugin implementing the XSMILES visualization☆12Updated 2 years ago
- A Python implementation of Baffling Recursive Algorithm for Isotopic distributioN calculations☆23Updated 4 months ago
- a python package for molecular formula analysis in MS-based small molecule studies☆31Updated 2 months ago