evanyeyeye / rainbowLinks
Read chromatography and mass spectrometry binary files.
☆51Updated last month
Alternatives and similar repositories for rainbow
Users that are interested in rainbow are comparing it to the libraries listed below
Sorting:
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆42Updated last year
- ☆31Updated 6 months ago
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 6 months ago
- Make a bunch of molecules☆97Updated 11 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Community-Maintained Version of mordred☆89Updated last week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated last month
- Physical validation of molecular simulations☆57Updated last month
- Enable cheminformatics and quantum chemistry☆77Updated last year
- ☆75Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆58Updated 10 months ago
- Draw molecules with plotly!☆50Updated 2 weeks ago
- A Python utility for the processing and quantification of chromatography data☆57Updated 3 weeks ago
- scikit-learn classes for molecular vectorization using RDKit☆193Updated 2 weeks ago
- A foundational package for molecular predictive modelling☆94Updated last year
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆20Updated last month
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Python-based Informatics Kit for Analysing Chemical Units☆74Updated last year
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆111Updated 4 months ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆22Updated this week
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated 2 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆89Updated 3 weeks ago
- ☆55Updated 6 months ago
- Hands-on workshop showing good software development practices to create a Python package.☆42Updated 3 months ago
- IUPAC SMILES+ Specification☆39Updated last year
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 5 months ago
- Simple, lightweight package for genetic algorithms on molecules☆58Updated last year
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆39Updated last year
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆68Updated last year
- Structure-informed machine learning for kinase modeling☆58Updated this week