egillette / Python4AnalyticalChemistryLinks
Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course
☆11Updated 3 years ago
Alternatives and similar repositories for Python4AnalyticalChemistry
Users that are interested in Python4AnalyticalChemistry are comparing it to the libraries listed below
Sorting:
- A series of jupyter notebooks to help chemistry students learn python for analytical chemistry☆54Updated 3 months ago
- ☆112Updated 4 years ago
- A Python module for processing NMR spectra.☆36Updated last month
- Binder repo for chemometrics exercises☆12Updated this week
- Python notebooks for teaching analytical chemistry☆14Updated 4 years ago
- A Python package for calculating molecular features☆216Updated 3 weeks ago
- Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks…☆308Updated 3 weeks ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆114Updated 7 months ago
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 3 years ago
- A Python library for NMR simulation☆26Updated 2 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated 2 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆64Updated 2 years ago
- molSimplify code☆210Updated last week
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 9 months ago
- ☆90Updated 4 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆56Updated last year
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Updated 4 years ago
- utilities for calculating bond dissociation energies☆37Updated 3 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆118Updated 7 years ago
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)☆132Updated last year
- mordred web interface☆16Updated 3 years ago
- Catalog of Open Source Molecular Modeling Projects☆111Updated 3 months ago
- ☆55Updated 8 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆119Updated 2 months ago
- Resources for and by the #codingForChemists Discord community!☆10Updated 2 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Updated 2 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆182Updated last month
- Draw molecules with plotly!☆53Updated last month
- Resources, Code, and Other things I use to teach Cheminformatics.☆177Updated last year