ChemScript is a chemical programming environment that provides access to PerkinElmer Informatics’ underlying chemical intelligence enabling organizations to automate operations such as enforcing preferred structure orientation, normalizing structures, stripping salts, generating molecular fingerprints, and converting file formats.
Organizations can use the simple scripting language to create their own chemistry business rules and execute those rules on their data in a batch mode to ensure data consistency and adherence to corporate standards. Examples include:
- Enforce standard orientation of structures based on the preferred orientation of a common scaffold; standard representations of functional group structures in chemical data; and removal of salts from a compound based on a pre-defined list of salt fragments.
- Use ChemDraw-based algorithms to generate high quality structure diagrams from scratch or after programmatic modification of chemical data.
- Read and write supported file formats (.cdx, .cdxml, .mol, .chm, .skc, SMILES, etc.) and generate chemical structures from chemical names, and chemical names from chemical structures.
PerkinElmer Informatics provides a wealth of robust chemical intelligence and algorithms that drive applications such as ChemDraw, E-Notebook and Elements. ChemScript delivers access to these powerful capabilities through an easy-to-use programmatic interface so that organizations can take advantage of the underlying functionality.
ChemScript can be called from or linked to other PerkinElmer Informatics components so that its power can be used when needed. Examples include automating procedures in ChemDraw and enforcing structure-based business rules in Registration.
ChemScript's access to these chemically intelligent algorithms enables organizations to ensure that business rules are adhered to and that chemical manipulations, file conversions and property, name and structure generation tasks are automated, thereby increasing data quality and consistency and improving productivity.