SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry

Abstract

The program package SENECA for Computer-Assisted Structure Elucidation (CASE) of organic molecules is described. SENECA is written completely in the programming language Java and divided into a server, a client, and a gatekeeper part. While the client allows for input of spectroscopic information, the server part performs the actual structure elucidation by stochastically walking through constitution space while optimizing the molecule toward agreement with given spectral properties. The convergence is guided by simulated annealing. The gatekeeper administers a list of server processes, which can be retrieved by the client. The package is completely platform-independent and its server part can be distributed over the Internet or an intranet using a heterogeneous network of almost any number and type of computers, thus allowing for parallel CASE computations on ordinary networks, present in almost any institution.