chempyformatics

ChemPyFormatics

© 2022-2024 Egon Willighagen

License: CC-BY-SA 4.0 International

This book is a start of a Python translation of the Groovy Cheminformatics with the Chemistry Development Kit book.

Contents

1. Atoms, Bonds and Molecules
   1.1. Atoms
   
2. Input/Output
   2.1. Line Notations
   2.1.1. SMILES
   
3. Chemistry Toolkit Rosetta
   3.1. Heavy atom counts from an SD file
   
4. Migration
   4.1. CDK 1.4 to 2.0
   4.1.1. Removed classes
   4.1.2. Renamed classes and methods
   4.1.3. Changed behavior
   4.1.4. Constructors that now require a builder
   4.1.5. SMILESGenerator
   

Index