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chempyformatics
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
- Atoms, Bonds and Molecules
1.1. Atoms - Input/Output
2.1. Line Notations
2.1.1. SMILES - Chemistry Toolkit Rosetta
3.1. Heavy atom counts from an SD file - 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