erik-menke / AnalyticalProjectsLinks
A series of jupyter notebooks to help chemistry students learn python for analytical chemistry
☆48Updated 3 years ago
Alternatives and similar repositories for AnalyticalProjects
Users that are interested in AnalyticalProjects are comparing it to the libraries listed below
Sorting:
- ☆103Updated 3 years ago
- Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course☆9Updated 2 years ago
- eChem: Jupyter book on theoretical chemistry☆106Updated last week
- python scripts useful to users of computational chemistry software☆42Updated 3 years ago
- Python Data and Scripting course for computational chemists☆86Updated 11 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 11 months ago
- Hands-on workshop showing good software development practices to create a Python package.☆41Updated last year
- ☆71Updated 3 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆146Updated 9 months ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- Python Library for Automating Molecular Simulations☆80Updated last week
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 2 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 7 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆15Updated 3 years ago
- a python package for the interfacial analysis of molecular simulations☆87Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆36Updated 11 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- ☆60Updated 2 months ago
- Scientific Computing for Chemists is a free text for teaching basic computing skills to chemists using Python, Jupyter notebooks, and the…☆263Updated last month
- Quantum Chemistry Web Platform☆68Updated 3 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- A Python package for calculating molecular features☆174Updated last month
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆111Updated 2 weeks ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆23Updated last year
- Jupyter Noteboks for lecture and assignments for CHEM 1000: Mathematics for Chemistry at University of Pittsburgh☆21Updated 4 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- ☆66Updated 6 months ago