Standardizer - Molecular Cosmetics for Chemoinformatics
The Standardizer is a customizable chemical structure conversion tool that was developed by the ChemAxon. This presentation gives a thorough overview about this tool. The introduction of the Standardizer starts with the explanation of the goals of the tool that are discussed in three large topics: canonicalization, beautification and modification. The first part of the presentation focuses on the canonicalization: it describes the solutions of the Standardizer through examples of handling the tautomers, hydrogens, resonant structures, mesomers, fragments and removing the solvents and the specific counterions. The next slides of the presentation describe the fundamental problems that are related to the beautification with a special focus on the cleaning methods of the Standardizer. This section includes a description of the database usage of the tool. After the short overview of the modification the presentation focuses on the appearance and applications of the Standardizer: it introduces the tool’s GUI, the Virtual Synthesis and the structure databases as applications.