erik-menke / AnalyticalProjects
A series of jupyter notebooks to help chemistry students learn python for analytical chemistry
☆46Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for AnalyticalProjects
- ☆91Updated 2 years ago
- Python Data and Scripting course for computational chemists☆84Updated 4 months ago
- eChem: Jupyter book on theoretical chemistry☆93Updated last month
- python scripts useful to users of computational chemistry software☆39Updated 2 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆60Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 4 months ago
- Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course☆9Updated 2 years ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆41Updated 6 years ago
- a python package for the interfacial analysis of molecular simulations☆79Updated 2 weeks ago
- Martini 3 small-molecule database☆54Updated 3 months ago
- ☆57Updated this week
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 5 years ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆14Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆137Updated 2 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- Quantum Chemistry Web Platform☆68Updated 2 months ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆19Updated 2 years ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆128Updated last month
- ☆55Updated 2 weeks ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆18Updated 9 months ago
- Automatic MARTINI parametrization of small organic molecules☆61Updated 2 weeks ago
- Python Library for Automating Molecular Simulations☆67Updated this week
- Interactive Python Notebooks for Physical Chemistry☆26Updated last year
- Deep eutectic solvent force field parameters (OPLS-DES)☆12Updated 2 years ago
- ☆59Updated this week
- Hands-on workshop showing good software development practices to create a Python package.☆37Updated 7 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆99Updated last week
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆38Updated 3 weeks ago
- ☆18Updated last month