Cheminformatics Tutorials - Herong's Tutorial Examples
Download or Read eBook Cheminformatics Tutorials - Herong's Tutorial Examples PDF written by Herong Yang and published by HerongYang.com. This book was released on 2022-04-01 with total page 554 pages. Available in PDF, EPUB and Kindle.
| Author | : Herong Yang |
| Publisher | : HerongYang.com |
| Total Pages | : 554 |
| Release | : 2022-04-01 |
| ISBN-10 | : |
| ISBN-13 | : |
| Rating | : 4/5 ( Downloads) |
Book Synopsis Cheminformatics Tutorials - Herong's Tutorial Examples by : Herong Yang
Book excerpt: 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.
