Restoration of Molecular Artifacts: Structure checker and fixer framework for registration systems

presentation · 8 years ago
by Gy├Ârgy Pirok (ChemAxon)
Structure Checker

Chemical structures sometimes contain various drawing errors and those originated from old databases often suffer from the limitations of the early technologies. Having no functions to handle isotopes, stereochemistry, abbreviated groups or metalorganics properly led to "custom representations", that must be handled during structure registration or the migration of older structures to new chemical databases. The new functionalities of Standardizer provide flexible structural error detection, reporting and reconstruction actions of the encoded structural information. The architecture and some features of the upcoming major Standardizer update are illustrated with examples based on real cases.