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)☆38Updated last month
- Python tool for generate fingerprints of a molecule☆84Updated 4 months ago
- ☆28Updated last year
- ☆33Updated 10 months 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
- Chemometric analysis methods implemented in python☆13Updated 3 months ago
- Mass Spectrometry for Small Molecules using Deep Learning☆131Updated 4 years ago
- ☆27Updated 4 years ago
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆40Updated last week
- Automated analysis of LCMS data for high throughput chemistry experiments☆22Updated 2 weeks ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 5 months ago
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆43Updated last year
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆67Updated last year
- Structure-informed machine learning for kinase modeling☆58Updated last week
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- Community-Maintained Version of mordred☆87Updated last week
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Updated last year
- A python client for the ClassyFire API☆16Updated 5 years ago
- ☆17Updated last week
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆23Updated 2 weeks ago
- Molecular machine learning toolkit☆28Updated 4 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Computer-aided synthesis planning☆40Updated this week
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.☆22Updated 3 weeks ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Python-based Informatics Kit for Analysing Chemical Units☆73Updated last year