Handling Genericity in Chemical Structures Using the Markush Darc Software

Markush Darc expresses the genericity which is present in patent chemical structures by the use of generic groups as well as infinite and closed set superatoms. New tools are offered to the user for performing more efficient searches:  superatom translation attributes and variable positions of attachment may now be input in the structure query. Operation of these new functionalities is described within screen searchBit Screen and FRELs screenand the exact atom-by-atom match. The contribution of superatoms to the Bit Screen content, the reduction of FRELs subgraph, and the effects of superatom translation on the backtracking mechanism of atom-by-atom search are discussed. Associated optimizations of the whole system were necessary to earn maximal efficiency from these strategic changes in the software.