A New Development of the Oasis Computer System for Modeling Molecular Properties

Abstract A description of the new version of the OASIS system for computer assisted quantitative structure-property analysis is presented. The newly developed system is much more flexible and versatile than the version recently introduced. The most significant changes are the amendments within the input module. The originally developed line notion system is described in detail. The routine for an exhaustive generation of all stereo, optical and torsional isomers should also be emphasized here. The input module provides a database management for a library with three-dimensional molecular models, including substructure search. The list of the calculated topological, steric and electronic indices is extended by physicochemical parameters such as partition coefficient, molecular refraction, van der Waals volume and surface, etc. The basic advantages of the system are delineated. Some numerical data on the performance of the improved OASIS method are presented.

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