Method and system for atom matching for reactant and product...

Details Method and system for atom matching for reactant and product... Method and system for atom matching for reactant and product...

G - Physics

06

F

G06F 19/00 (2006.01) C07B 61/00 (2006.01) G06F 17/50 (2006.01)

Patent

CA 2462155

Disclosed herein are methods and systems for matching atoms in a system of reactant atoms with atoms in a system of product atoms. The matching is accomplished by a chain of matching algorithms that may include unique atom matching, matching regions of common topology, and matching atoms based on similarity of geometry. Centers of common topology may be chosen by using unique atoms or user defined atoms as seeds for the topology matching algorithm. The topology matching algorithm may iteratively match atoms with regions of common topology. Geometric algorithms may be used to match any remaining ambiguous atoms. A library of geometric algorithms may be provided such that the one providing the best performance may be chosen, either automatically or by user input. 14

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