index.i.md

Groovy Cheminformatics with the Chemistry Development Kit

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Edition -

Egon L. Willighagen PhD
Long time CDK developer

© E.L. Willighagen 2011-2024

License: CC-BY-SA 4.0 International

Warning

This book is being opensourced [Q115942292]. This involves transforming the LaTeX source into Markdown, and updating all scripts to ensure all the automation works well. I have made good steps forward, but it will take some time for things to iron out. If you find issue, please report them here. If you like this book, please give the GitHub repository a star.

Most code snippets in this book are actually Groovy scripts, but this repository has some Jupyter notebook examples. If you want to know how any of those examples translates to Python, please file a request here.

Contents

toc.txt

Index

Appendix A
A.1 CDK Atom Types
A.2 Sybyl Atom Types
Appendix B
B.1 Isotope List
Appendix C
C.1 Molecular Descriptors
C.2 Atomic Descriptors
C.3 Atom-Pair Descriptors
C.4 Bond Descriptors
C.5 Protein Descriptors
Appendix D
D.1 Readers and Writers

References