SciCompforChemists
Chemistry book
A comprehensive textbook and teaching resource on programming in Python with applications to chemistry
Scientific Computing for Chemists is a free text for teaching basic computing skills to chemists using Python, Jupyter notebooks, and the other Python packages. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, nmrglue, SymPy, scikit-image, and scikit-learn.
236 stars
11 watching
73 forks
Language: Jupyter Notebook
last commit: 3 months ago
Linked from 1 awesome list
biochemistrybookchemicalchemistrychemistscomputer-programmingcomputingjupyter-labjupyter-notebooksjupyterlabnmrgluenumpypythonsciencescientific-computingscipysimulationstextbook
lmmentel/awesome-python-chemistryRelated projects:
| Repository | Description | Stars |
|---|---|---|
 theochem/iodata | A Python library for reading, writing, and converting various computational chemistry file formats. | 134 |
 allendowney/thinkpython | Jupyter notebooks and accompanying resources for teaching computer science fundamentals | 1,315 |
 fangohr/introduction-to-python-for-computational-science-and-engineering | A comprehensive tutorial on using Python for computational science and engineering | 373 |
 mishima-syk/py4chemoinformatics | A comprehensive guide to chemoinformatics using Python and RDKit | 223 |
 bjodah/chempy | A comprehensive Python package for chemistry calculations and properties | 560 |
 ivanchernyshov/nistchempy | An API for extracting and manipulating compound properties from the NIST Chemistry WebBook | 31 |
 yitzchak/kekule-clj | A widget suite for visualizing chemical structures and editing molecular data in Jupyter notebooks. | 2 |
 cclib/cclib | A Python library for parsing and analyzing output files from computational chemistry packages | 339 |
 psi4/psi4numpy | An interactive quantum chemistry framework combining Psi4 and Numpy for education and development | 351 |
 fair-chem/fairchem | A collection of machine learning methods and tools for materials science and quantum chemistry. | 929 |
 lukasturcani/stk | A Python library for designing and manipulating molecules, including automatic design and creation of databases. | 252 |
 yhilpisch/py4fi2nd | A collection of Python codes and Jupyter Notebooks for the book Python for Finance (2nd ed.) by Yves Hilpisch. | 1,424 |
 tridentbio/trident-chemwidgets | A set of interactive Jupyter widgets for visualizing and analyzing molecular data | 30 |
| yhilpisch/py4at | A collection of Jupyter Notebooks and Python code supporting the book on algorithmic trading using Python. | 701 |
 jorenham/scipy-stubs | Provides type hints and auto-completion support for SciPy libraries without requiring additional configuration or static type-checker plugins. | 23 |