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:
- ☆29Updated last year
- Chemometric analysis methods implemented in python☆13Updated 5 months ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆38Updated 3 months ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Updated last year
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆46Updated 2 months ago
- ☆22Updated 3 months ago
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆58Updated last week
- Python tool for generate fingerprints of a molecule☆85Updated 5 months ago
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 7 months ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆70Updated last year
- Mass Spectrometry for Small Molecules using Deep Learning☆133Updated 4 years ago
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆71Updated 2 weeks ago
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.☆22Updated last week
- ☆16Updated last month
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆113Updated 5 months ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆23Updated 2 months ago
- ☆33Updated last year
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆81Updated 5 months ago
- CGRs, molecules and reactions manipulation☆50Updated 3 years ago
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆18Updated 4 years ago
- Structure-informed machine learning for kinase modeling☆58Updated this week
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- Molecular standardisation tool☆77Updated 5 years ago
- A python client for the ClassyFire API☆17Updated 5 years ago
- ☆32Updated 7 months ago
- ☆55Updated 7 months ago