Standardizer and Structure Checker in a Corporate Environment

September 2013 Author: , ()

Registering compounds coming from different sources into a chemical database can be a non trivial task. Not only the quality of the structures may be questionable, also the various representations that compounds may be stored in can lead to problems. Converting molecular structures into a standardized and validated form is essential for building a robust and reliable chemical database. Standardizer and Structure Checker are tools that can address these issues. Besides their many built-in features users can easily extend the functionality of these tools by implementing custom standardization actions as well as structure checkers and fixers. The presentation will highlight how these technologies can be integrated into corporate workflows and distributed within a company. We also discuss how Structure Checker error messages can be localized in Marvin 6.1 and later versions.

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