Dataset Information

Cinfony--combining Open Source cheminformatics toolkits behind a common interface.

ABSTRACT:

Background

Open Source cheminformatics toolkits such as OpenBabel, the CDK and the RDKit share the same core functionality but support different sets of file formats and forcefields, and calculate different fingerprints and descriptors. Despite their complementary features, using these toolkits in the same program is difficult as they are implemented in different languages (C++ versus Java), have different underlying chemical models and have different application programming interfaces (APIs).

Results

We describe Cinfony, a Python module that presents a common interface to all three of these toolkits, allowing the user to easily combine methods and results from any of the toolkits. In general, the run time of the Cinfony modules is almost as fast as accessing the underlying toolkits directly from C++ or Java, but Cinfony makes it much easier to carry out common tasks in cheminformatics such as reading file formats and calculating descriptors.

Conclusion

By providing a simplified interface and improving interoperability, Cinfony makes it easy to combine complementary features of OpenBabel, the CDK and the RDKit.

SUBMITTER: O'Boyle NM

PROVIDER: S-EPMC2646723 | biostudies-literature | 2008 Dec

REPOSITORIES: biostudies-literature

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Publications

Cinfony--combining Open Source cheminformatics toolkits behind a common interface.

O'Boyle Noel M NM Hutchison Geoffrey R GR

Chemistry Central journal 20081203

<h4>Background</h4>Open Source cheminformatics toolkits such as OpenBabel, the CDK and the RDKit share the same core functionality but support different sets of file formats and forcefields, and calculate different fingerprints and descriptors. Despite their complementary features, using these toolkits in the same program is difficult as they are implemented in different languages (C++ versus Java), have different underlying chemical models and have different application programming interfaces ( ...[more]

PMID: 19055766

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Dataset Information

Cinfony--combining Open Source cheminformatics toolkits behind a common interface.

Background

Results

Conclusion

Publications

Cinfony--combining Open Source cheminformatics toolkits behind a common interface.

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