Cheminformatics Tutorials - Herong's Tutorial Examples

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 2024 (Version v2.03) with minor updates. For latest updates and free sample chapters, visit https://www.herongyang.com/Cheminformatics.