CDK – cheminformatics and bioinformatics toolkit

CDK (Chemistry Development Kit) is a toolkit for cheminformatics and bioinformatics. It provides a broad collection of libraries for developers creating applications that manipulate, analyse, search and display chemical structures.

The toolkit can represent molecules and reactions using valence-bond models and supports numerous chemical formats and notations, including SMILES, SDF, InChI, Mol2 and CML. Its processing algorithms cover areas such as ring perception, kekulisation and aromaticity handling.

CDK also provides extensive facilities for chemical structure searching and comparison. These include exact structure searching, SMARTS and substructure matching, together with molecular fingerprint implementations such as ECFP, MACCS and Daylight-style fingerprints. Developers can calculate QSAR and other molecular descriptors, generate two-dimensional coordinates and render chemical structures.

Reaction processing is supported alongside facilities for stereochemistry, atom and bond properties, structure normalisation and chemical transformations. The toolkit is modular, so applications can depend only on the components they need, while Maven users can also use the complete CDK bundle.

This is free and open source software.

Key Features

• Reads and writes SMILES, SDF, InChI, Mol2, CML and other chemical formats.
• Provides ring finding, aromaticity handling, kekulisation and molecular processing algorithms.
• Supports SMARTS, substructure and exact structure searching.
• Offers molecular fingerprints, QSAR descriptors, coordinate generation and structure rendering.
• Provides tools for reaction handling, stereochemistry and chemical transformations.

Website: https://github.com/cdk/cdk
Support:
Developer: The CDK Development Team
License: GNU Lesser General Public License v2.1

CDK is written in Java. Learn Java with our recommended free books and free tutorials.

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