Python for Chemistry: An introduction to Python algorithms, Simulations, and Programing for Chemistry

Python for Chemistry: An introduction to Python algorithms, Simulations, and Programing for Chemistry (English Edition)
by Dr. M. Kanagasabapathy (Author)
Publisher Finelybook 出版社:BPB Publications (March 20, 2023)
Language 语言:English
pages 页数:368 pages
ISBN-10 书号:9355517971
ISBN-13 书号:9789355517975

Book Description
A one-stop guide to teach chemists how to use Python for coding and iterations in a hands-on and practical manner

Key Features

● Understand the core Python functions and algorithms for the computation of chemical parameters.

● Learn how to use Cheminformatics modules to process and analyze elemental data and molecular structures.

● Get familiar with the algorithms for numerical and symbolic computations.


Python is a versatile and powerful computer language without a steep learning curve. It can be deployed to simulate various physicochemical parameters or to analyze complex molecular, bio-molecular, and crystalline structures.

The objective of this book is to give a gentle introduction to Python programming with relevant algorithms, iterations, and basic simulations from a chemist’s perspective. This book outlines the fundamentals of Python coding through the built-in functions, libraries, and modules as well as with a few selected external packages for physical/materials/inorganic/analytical/organic/ nuclear chemistry in terms of numerical, symbolic, structural, and graphical data analysis using the default, Integrated Development and Learning Environment. You will also learn about the Structural Elucidation of organic molecules and inorganic complexes with specific Cheminformatics modules. In addition to this, the book covers chemical data analysis with Numpy and also includes topics such as SymPy and Matplotlib for Symbolic calculations and Plotting.

By the end of the book, you will be able to use Python as a graphical tool or a calculator for numerical and symbolic computations in the interdisciplinary areas of chemistry.

What you will learn

● To fetch elemental, nuclear, atomic or molecular data with list or dictionary functions.

● Understanding the algorithms for the computation of Thermodynamic, Electrochemical, Kinetics, Molecular and Spectral parameters.

● Stoichiometrical calculation of the reactant and product coefficients from Matrices.

● Symbolic computations with reference to Physical Chemistry.

● With Matplotlib package, interpretation and plotting of the analyzed data in the desired graphical format.

● With various cheminformatics modules, correlate the structure of complex and bulkier molecules.

Who this book is for

This book is for Chemists, Chemical Engineers, Material Scientists, Bio-chemists, Biotechnologists, and Physicists. Students of Chemistry, Chemical Engineering, Materials Chemistry, Biochemistry, Biotechnology, and Physics will find this book resourceful.

Table of Contents

1. Understanding Python Functions for Chemistry

2. Computations in Chemistry with NumPy

3. Interpolation, Physico-chemical Constants, and Units with SciPy

4. SymPy for Symbolic Computations in Chemistry

5. Interactive Plotting of Physico-chemical Data with Matplotlib

6. Introduction to Cheminformatics with RDKit

7. ChemFormula for Atomic and Molecular Data

8. Chemlib for Physico-chemical Parameters

9. ChemPy for Computations in Chemistry

10. Mendeleev Package For Atomic and Ionic Data

11. Computations of Parameters of Electrolytes with PyEQL

12. STK Module for Molecular Structures

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