SEPARATION OF MATCHING AND MAPPING IN CHEMICAL REACTION TRANSFORMS

摘要

Reaction transforms described herein contain syntactically separate the matching and processing functions of a transform. Using its matching function, a transform selects specific building blocks and reacting sites from a set of building blocks. The transform selects only those building blocks and reacting sites that match a generic reactant substructure presented in the transform and possibly any other requirements and constraints present in the matching function. The transform then processes the selected building blocks by manipulating bonds and arrangements of atoms as required by the processing function specified in the transform. The processing function allows non-reaction center atoms and bonds to be processed independent from their structural context and specific chemical and physical properties. The processing function still preserves intra- and intermolecular character of a transformation.