Patent ID: 7096162

Claim:
A computer implemented method of merging with a base assembly of molecules one or more additional assemblies of molecules, similar molecules in the assemblies having previously been identified and removed using a molecular structural descriptor validated as possessing a neighborhood property, comprising the steps of: a) using a molecular structural descriptor, validated as possessing a neighborhood property, which is appropriate to whole molecules, characterizing all the molecules in the base assembly of molecules and in the assembly of molecules to be merged; b) calculating the molecular structural distance between every molecule in the base assembly to every molecule in the assembly to be merged; c) while there are still molecules in the assembly to be merged which have not been tested, selecting a molecule from the assembly to be merged; d) determining whether the molecular structural distance between the selected molecule and every molecule in the base assembly is within the neighborhood distance of the molecular structural descriptor; e) selecting for inclusion in the merged assemblies only those molecules identified in step d as having molecular structural distances greater than the neighborhood distance. f) repeating step c through step e until all molecules in the assembly to be merged have been tested; and g) repeating step a through step f for each additional assembly to be merged; and h) outputting the merged assembly of molecules wherein the merged assembly of molecules has optimal diversity between and among its members.