About This Book: Cheminformatics Tutorials

Cheminformatics Tutorials - Herong's Tutorial Examples

∟About This Book

This section provides some detailed information about this book - Cheminformatics Tutorials - Herong's Tutorial Examples.

Title: Cheminformatics Tutorials - Herong's Tutorial Examples

Author: Herong Yang - Contact by email via herong_yang@yahoo.com.

Category: Science / Chemistry / Computational & Molecular Modeling

Version/Edition: v2.01, 2023

Number of pages in PDF format: 399

Description: This book is a collection of notes and tutorial examples written by the author while he was learning cheminformatics and related tools. Topics include SMILES (Simplified Molecular-Input Line-Entry System) specifications; Open Babel chemical toolbox for file format conversion; Fingerprint index files used by Open Babel for fast search; RDKit for cheminformatics and machine learning; Substructure search and decomposition with RDKit; RDKit performance on large molecule datasets; molecular fingerprints generation methods; AlphaFold as an AI system to predict protein’s 3D structure. Updated in 2023 (Version v2.01) with minor updates.

Keywords: Cheminformatics, BioTech, Molecule, Open Babel, RDKit

Copyright:

This book is under Copyright © 2019-2023 Herong Yang. All rights reserved.
Material in this book may not be published, broadcasted, rewritten or redistributed in any form.
Code examples are provided as-is, with no warranty of any kind.

Revision history:

Version 2.01, 2023. Minor updates.
Version 2.00, 2022. Added molecular fingerprints tutorials.
Version 1.00, 2019. First edition.

Web version: https://www.herongyang.com/Cheminformatics - Provides free sample chapters, latest updates and readers' comments. The Web version of this book has been viewed a total of:

23,843 times as of December 2022.

PDF/EPUB version: https://www.herongyang.com/Cheminformatics/PDF-Full-Version.html - Provides information on how to obtain the full version of this book in PDF, EPUB, or other format.