NMRPy / nmrpy
A Python module for processing NMR spectra.
☆20Updated 2 weeks ago
Related projects: ⓘ
- A Python library for NMR simulation☆21Updated 8 months ago
- A series of jupyter notebooks to help chemistry students learn python for analytical chemistry☆45Updated 2 years ago
- Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course☆8Updated 2 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆57Updated last year
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 2 months ago
- Python Library for Automating Molecular Simulations☆64Updated this week
- Statistical models to predict new materials☆14Updated last year
- ☆89Updated 2 years ago
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆74Updated last year
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 2 years ago
- mordred web interface☆13Updated last year
- python scripts useful to users of computational chemistry software☆39Updated 2 years ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 5 years ago
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆38Updated 2 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆48Updated 2 months ago
- A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format☆30Updated 7 months ago
- eChem: Jupyter book on theoretical chemistry☆85Updated last week
- ☆57Updated this week
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- a python package for the interfacial analysis of molecular simulations☆78Updated last week
- ☆14Updated this week
- Coarse-grained mapping and parametrisation for the Martini 3 forcefield☆10Updated last month
- Martini 3 small-molecule database☆54Updated 3 weeks ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆17Updated 5 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆133Updated 2 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆26Updated 2 years ago
- ☆55Updated last month
- ☆51Updated last year
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆17Updated 7 months ago