Ensemble

ChemScript

ChemScript is a chemical programming environment that provides access to Ensemble for Chemistry’s 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 utilize the easy-to-use 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.

Ensemble for Chemistry contains a wealth of robust chemical intelligence and algorithms that drive applications such as ChemBioDraw and E-Notebook. ChemScript delivers access to these powerful capabilities through an easy-to-use programmatic interface so that organizations can take advantage of the underlying functionality to improve data quality and consistency and to save time by automating chemical data processing tasks.

ChemScript can be called from or linked to other Ensemble for Chemistry components so that its power can be used when needed. Examples include automating procedures in ChemBioDraw and enforcing structure-based business rules in Registration.

ChemScript provides programmatic access to Ensemble’s wealth of chemically intelligent algorithms so that organizations can ensure that business rules are adhered to and that chemical manipulations, file conversions and property, name and structure generation task are automated, thereby increasing data quality and consistency and improving productivity.