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Scientific Computing for Chemists with Python

Basic Scientific Computing Skills

Chapter 0: Python & Jupyter Notebooks
Chapter 1: Basic Python
Chapter 2: Intermediate Python
Chapter 3: Plotting with Matplotlib
Chapter 4: NumPy
Chapter 5: Pandas

Advanced Topics & Applications

Chapter 6: Signal & Noise
Chapter 7: Image Processing & Analysis
Chapter 8: Mathematics
Chapter 9: Simulations
Chapter 10: Plotting with Seaborn
Chapter 11: Nuclear Magnetic Resonance with nmrglue and nmrsim
Chapter 12: Machine Learning using Scikit-Learn
Chapter 13: Command Line & Spyder
Chapter 14: Optimization and Root Finding
Chapter 15: Cheminformatics with RDKit
Chapter 16: Bioinformatics with Biopython and Nglview

Back Matter

Appendix 0: Ipython Widgets
Index

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By Charles J. Weiss

© Copyright 2017-2024.

Scientific Computing for Chemists with Python is licensed under CC BY-NC-SA 4.0