Cheminformatics with Python
Series: Theoretical and Computational Chemistry;
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Product details:
- Publisher Elsevier Science
- Date of Publication 1 July 2026
- ISBN 9780443291869
- Binding Paperback
- No. of pages512 pages
- Size 235x191 mm
- Language English 700
Categories
Long description:
Cheminformatics with Python provides a ground-up, practical introduction that helps reader make effective use of the software. In four parts, including programming, data, methods, and applications, the book provides a brief introduction to Python language and related scientific computing, cheminformatics, machine learning, and deep learning packages and presents a systematic study of the representation of instrumental data, including molecular structures and common chemical databases. The methods section covers analytical signal processing, multivariate calibration, multivariate resolution, classical machine learning, and deep learning methods. Finally, the application section presents case studies of successful applications of cheminformatics in analytical chemistry, metabolomics, drug discovery, and more.
A supporting appendix section and the necessary mathematical, statistical, and information theory-related theories are provided, along with practical tips such as code editors and source code management. Online coding materials on GitHub and an individual Jupyter notebook for each chapter further support practical learning. This book will be a great resource for senior undergraduate students, graduate students, post-docs, and professors primarily in the field of computational and analytical chemistry.
Table of Contents:
1. Introduction
Part I: Python for Cheminformatics
2. Python Basics
3. Python Packages
Part II: Data and Databases
4. Representation of Instrumental Signals
5. Representation of Molecules
6. Databases in Chemistry
Part III: Methods
7. Instrumental Signal Processing
8. Multivariate Calibration and Resolution
9. Manipulation of Molecular Structures
10. Classic Machine Learning Methods
11. Deep Learning Methods
Part IV: Applications
12. Cheminformatics in Analytical Chemistry
13. Cheminformatics in Metabonomics
14. Cheminformatics in Drug Discovery
15. Cheminformatics in Materials Science
Appendices
A: Necessary Knowledge of Mathematics
B: Editors and IDEs
