j-brady / peakipy
Interactive NMR peak deconvolution
☆15Updated last month
Related projects ⓘ
Alternatives and complementary repositories for peakipy
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆10Updated 3 years ago
- An open-source, online textbook introducing Python programming to chemistry students☆24Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆25Updated 7 months ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- Make valid molecular graphs!☆22Updated 8 months ago
- Python input file generators for Avogadro 2☆11Updated 4 months ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated last year
- An engine for electrostatic ML embedding for multiscale modelling.☆13Updated this week
- Python script to lookup pKa values☆23Updated last month
- Flexible storage of chemical topology for molecular simulation☆52Updated this week
- Systematic pH calculation package for Python☆36Updated last year
- Python program for modelling and simulating polymers.☆27Updated 2 months ago
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆18Updated 7 months ago
- Parallel algorithms for MDAnalysis☆32Updated 3 months ago
- Tools for ThermoML parsing☆19Updated 3 years ago
- A fast solid-state NMR spectrum simulation and analysis library.☆34Updated this week
- Data visualizations for biomolecular dynamics☆17Updated 6 years ago
- Alchemical tools for OpenMM☆9Updated 3 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 6 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆38Updated this week
- ☆11Updated last year
- Shared repo for trajectory analysis and infrastructure development☆13Updated 9 months ago
- ☆57Updated this week
- Generate nice icons of molecules with a python script☆66Updated 6 months ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Updated 4 years ago
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆32Updated last year
- ☆11Updated 3 weeks ago
- Routines for rotational spectroscopy analysis written in Python 3☆31Updated 3 months ago