Cheminformatics Tutorials - Herong's Tutorial Examples

By Herong Yang

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; AlphaFold as an AI system to predict protein's 3D structure. Updated in 2023 (Version v1.24) with minor updates. For latest updates and free sample chapters, visit https://www.herongyang.com/Cheminformatics.

• Format: Paperback
• Language: English
• ISBN: B0BYR86Y93
• ISBN13: 9798387445750
• Release Date: April 2022
• Publisher: Independently published
• Length: 386 Pages
• Dimensions: 11.0" x 0.9" x 8.5"