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
- Mass Spectrometry for Small Molecules using Deep Learning☆131Updated 4 years ago
- Python tool for generate fingerprints of a molecule☆84Updated 4 months ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆111Updated 3 months ago
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆43Updated last year
- 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
- ☆33Updated 10 months ago
- Community-Maintained Version of mordred☆87Updated last week
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆67Updated last year
- A foundational package for molecular predictive modelling☆94Updated last year
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆42Updated last week
- CGRs, molecules and reactions manipulation☆49Updated 2 years ago
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆39Updated last year
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆78Updated 3 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 5 months ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated last month
- Molecular standardisation tool☆77Updated 5 years ago
- ☆130Updated 9 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- Structure-informed machine learning for kinase modeling☆58Updated this week
- Open Source Protein REdesign for You v3☆54Updated 3 months ago
- ☆55Updated 5 months ago
- ☆17Updated last week
- Direct-to-SVG small molecule drawer.☆27Updated 8 months ago
- Python for chemoinformatics☆112Updated 4 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆22Updated 2 weeks ago
- The MinHashed Atom Pair fingerprint of radius 2☆117Updated 2 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- ☆29Updated 2 years ago