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Free GUI application to perform chemotype matches interactively *** Download the latest compiled version from the "Releases" tab

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Welcome to ChemoTyper

ChemoTyper application

The ChemoTyper application is a tool that allows for searching, matching, and highlighting chemotypes - chemical substructures or subgraphs with optionally embedded atom, bond, electronic, or molecular properties - in datasets of molecules. Typical applications are as follows.

  • Searching for structural alerts for toxicity in chemical structure files
  • Filtering of chemical structures according to chemotypes
  • Visualization and inspection of chemotypes
  • Grouping of chemicals according to chemotypes, and
  • Fingerprinting of chemical structure sets against chemotypes

The ChemoTyper application houses the ​ToxPrint chemotypes library. The ​ToxPrint chemotypes library is a public set of chemotypes developed by Altamira LLC for the CERES project of the U.S. FDA Center for Food Safety and Applied Nutrition (CFSAN). The ​ToxPrint chemotypes library contains three basic subsets.

Chemotype Editor application

Chemotype Editor is a graphical user interface (GUI) application for creating and editing chemotypes. Please visit the Chemotype Editor repository on GitHub.

References

Contact

For technical support please contact ​support@mn-am.com.

How to Cite ChemoTyper

Please use the full information provided in the section "Cite this repository" in the "About" tab or as a minimum as follows.

(a) Yang et al. J. Chem. Inf. Model. 2015, 55(3), 510-528 (DOI: doi.org/10.1021/ci500667v). (b) Chemotyper application by MN-AM, Version 1.3 r14761, github.com/mn-am/chemotyper, accessed on $DATE.

Acknowledgement

The ChemoTyper application was developed by Molecular Networks GmbH, Erlangen, Germany under a contract from the U.S. FDA Center for Food Safety and Applied Nutrition (CFSAN), Office of Food Additive Safety.

The XML-based substructure (or chemotype) definition language CSRML was co-developed in collaboration with Altamira LLC, Columbus, OH, USA.

Visit the ​website of Molecular Networks GmbH and Altamira LLC.

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Free GUI application to perform chemotype matches interactively *** Download the latest compiled version from the "Releases" tab

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