A SYSTEM FOR THE CLASSIFICATION AND GENERATION OF CHEMICAL COMPOUNDS

摘要

The present invention discloses a method for classifying a library of chemic al compounds and generating new chemical compounds to improve the diversity of the library. More particularly, the present invention creates an extended ri ng structure classification system, assigns chemical compounds from a library t o categories within the classification system, recognizes empty categories, an d generates new chemical structures to fill the empty categories in order to improve the range of structures represented by the library.