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December 5, 2008Open Access

Cheminformatics Benchmark Project #1

Egon Willighagen

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Key Points

The fastest cheminformatics library in the benchmark was CDK, outpacing both OpenBabel and RDKit.
Performance disparities arise from how libraries handle SDF iterations and file processing.
Feedback highlighted varying complexities between different cheminformatics tools in the benchmark.
The analysis serves as a foundation for future discussions on library performance in cheminformatics.

Implication

Analysis reveals performance differences among cheminformatics libraries like CDK, OpenBabel, and RDKit.

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Cite This Study

Egon Willighagen (2008) studied this question.

synapsesocial.com/papers/68ec51e642911f61ef8b2706 https://doi.org/10.59350/1v4hk-yxf19

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Keep reading

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1A test suite for free, open source JVMs2006
2Open Source Java tool chain: CDK compiles and JUnit tests run2006
3The CDK Community: Developers, Members, and Users2008
4CDK close to entering Debian2008
5Wicked chemistry and unit testing2008

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