REACTION CLASSIFICATION AND RETRIEVAL - A LINKAGE BETWEEN SYNTHESIS GENERATION AND REACTION DATABASES

A program is described that translates widely used reaction databases such as REACCS and SYNLIB into the same terms as are used for synthesis design by the SYNGEN program. This therefore makes it possible to look up in these databases all reactions that are the same family as any reaction generated by SYNGEN. Of the computer-accessible reactions in REACCS, about three-fourths of the construction may be classified and retrieved by SYNGEN, constituting a precedent library of approximately 19000 reactions. A further 9000 are retrievable from SYNLIB.