evanyeyeye / rainbowLinks
Read chromatography and mass spectrometry binary files.
☆48Updated 2 months ago
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.☆43Updated last year
- ☆30Updated 4 months ago
- Lab policies, training, style guides, etc.☆34Updated last year
- Make a bunch of molecules☆96Updated 10 months ago
- Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions☆31Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆193Updated last month
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 11 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- Community-Maintained Version of mordred☆85Updated last week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated 2 weeks ago
- python program for analyzing isothermal titration calorimetry data☆29Updated 6 years ago
- ☆91Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- ☆73Updated 3 weeks ago
- A Python utility for the processing and quantification of chromatography data☆56Updated 3 months ago
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- ☆39Updated 3 years ago
- Mordred port in cpp☆50Updated 7 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆79Updated last week
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆144Updated 7 months ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆204Updated this week
- Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.☆17Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆65Updated 4 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated 2 weeks ago
- Hands-on workshop showing good software development practices to create a Python package.☆42Updated 2 months ago