Solving the problem of diversity in structural notation! We will standardize structural notation to make it easier to handle.
The "Standardizer" is a module for structural formula standardization that converts structural formulas in various notation methods into a standard notation based on rules. It includes functions such as the conversion of mesomers, tautomer conversion, ungrouping, and the removal of salts and solvents. By standardizing the structural formulas registered in the database, reliable and efficient searches become possible. 【Features】 ■ Converts structural formulas in various notation methods into a standard notation based on rules ■ Enables reliable and efficient searches ■ Equipped with various conversion functions *For more details, please refer to the related links or feel free to contact us.
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【Conversion Function】 ■ Aromatization/De-aromatization ■ Handling of hydrogen atom notation (display/omit/hydrogens indicating stereochemistry are not omitted) ■ Conversion of mesomers (nitro, azide, etc.) ■ Conversion of tautomers (oxo-enol, enamine-imine, etc.) ■ Cleaning based on templates ■ Un-grouping ■ Removal of salts and solvents (size, list) ■ Batch processing capability ■ Support for user-defined standardization rules *For more details, please refer to the related links or feel free to contact us.
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For more details, please refer to the related links or feel free to contact us.
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Patocoa Inc. is a specialized company in drug discovery support systems. We are also focused on improving and streamlining compliance-related operations concerning regulated substances, and we have provided various solutions primarily to pharmaceutical companies, as well as chemical companies, universities, and government agencies. We contribute to accelerating drug discovery and reducing costs with our cutting-edge cheminformatics systems.