Python for Chemistry

Dr. M. Kanagasabapathy

SKU: 9789355517951


ISBN: 9789355517975
eISBN: 9789355517951
Authors: Dr. M. Kanagasabapathy
Rights: Worldwide
Publishing Date: 20th March 2023
Pages: 368
Dimension: 7.5*9.25 Inches
Book Type: Paperback

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.


  • 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.


  • 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.


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.

  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

Dr. M. Kanagasabapathy is working as the Assistant Professor, Department of Chemistry, Rajapalayam Rajus’ College, affiliated to Madurai Kamaraj University, Rajapalayam, Tamil Nadu, India. He pursued his Ph.D. at Central Electrochemical Research Institute, Council for Scientific & Industrial Research, New Delhi, India. His fields of research interests are fabrication of novel electrode materials for supercapacitors, batteries, electrochemical biosensors via electrochemical deposition techniques and crystallographic data analysis by powder X-ray diffraction. He is pursuing electrochemical research works / funded research projects in collaboration with National and International Research Institutes and Universities. He received funds from UGC and MSME, India for industrial electrochemical research project works. He has about 28 years of teaching experience in both chemistry as well as in chemical engineering disciplines. To date, he has published 27 research papers, in peer-reviewed research journals and designed 23 computer simulation programs coded in Python, MATLAB, Visual Studio and wxMaxima for electrochemical modeling, X-ray diffraction crystal data simulation as well as extraction of graphical data. He has published 5 books in the theme like electrochemistry of rechargeable batteries, electrochemical supercapacitors, simulating cyclic voltammograms and symbolic computations with wxMaxima. He is a peer-reviewer for many high-impact electrochemical research journals. He is also serving as the Technical Consultant for Energe Capacitors Pvt. Ltd., Rajapalayam (TN) India to design the EDL supercapacitor electrodes. His computer simulation programs were published in research journals and indexed in renowned software publishers and international Universities’ web databases.

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