Table of Contents
Canonicalization and Enumeration of Tautomers
Introduction
Tautomerism
Example of Tautomerism
Donor & Acceptor Atom Types
sp2 Hybridized Atom Types
Properties of Atom Types
Interconversion of Atom Types
Valence Tautomerism
Case Study: Guanine (G)
Reduced Representation
Case Study: Guanine
Canonical Node Ordering
Node Ordering Properties
Case Study: Guanine
Tautomer Enumeration Algorithm 1
Tautomer Enumeration Algorithm 2
Assignment Propagation 1
Assignment Propagation 2
Case Study: Guanine
Case Study: Guanine
Case Study: Guanine
Canonicalization vs. Enumeration
Case Study: Guanine
Symmetry Related Tautomers
Keto/Enol Atom Types
Keto/Enol Node Ordering
Case Study: Guanine (G)
Frequency of Tautomers
Comparison with ACD/Tautomers
Application 1: Registration
Application 2: Clustering/Diversity
Application 3: Ligand Docking
Application 4: Property Calculation
Ring Chain Tautomerism 1
Baldwin’s Rules for Ring Closure
Ring-Chain Tautomerism 2
Resonance Form Canonicalization
Bibliography
Acknowledgements
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