MDL Cheshire is a chemical scripting language and an interactive prototyping environment for building, validating, and using "rules" that analyze and interpret chemistry. Using familiar programming constructs such as objects, methods, and properties, you can define cheminformatic business rules (functions and scripts) that can be called by different applications to perform particular operations, such as chemical convention checks, chemical structure validation, and physico-chemical property calculations.
MDL® Cheshire enables the application of chemical structure business rules to reactions as well as molecules. In this example, nitro group representation is standardized in a reaction.
MDL® Cheshire can discover potential stereogenic centers within a structure. It can generate all the diastereomers possible for the structure and apply the CIP Rules to each isomer to identify the configurations of each stereogenic center and label the stereogenic centers with the appropriate R or S label.
