Titlebook: Software Development in Chemistry 4; Proceedings of the 4 Johann Gasteiger Conference proceedings 1990 Springer-Verlag, Berlin Heidelberg 1

–scent

租约

The Gmelin Information System the Connection between Handbook and Databasely created without computer data processing; the procedure of entering data into the database started at the beginning of 1989. Both components will be integrated into the Gmelin Information System. Therefore, the primary information for the handbook production (information about compounds, facts, a

Blatant

The WODCA Systemnning and reaction prediction. The program combines both flexibility and user-friendliness by providing fully mouse-and menu-driven input as well as a powerful command language. The program contains a data base management subsystem for access to starting materials catalogs, reads and writes various

itinerary

Computer — Assisted Analysis of Qualitative Structure/Activity Relations of Organic Moleculeslations are exploited. A data structure is presented that affords structure/activity correlations, and its realisation in CORREL II, a modified version of CORREL. The upper bound of performance that can be achieved by present day computers and the corresponding presequisites are discussed. Practical

Original

indignant

A Graph Theoretical Method to Estimate Substance Dataten incomplete and inaccurate. We have developed two computer tools to complete such data sets via estimation and to test the quality of the data set. Both programs use methods from graph theory to make optimal use of a complex system of relations while maintaining a very simple user interface.

凝视

The Calculation of Electrolyte Solution Properties with the Help of the ELDAR Data and Method Bank Ethe Gauss-Marquardt method for least squares fits. For these calculation processes ELDAR offers a data bank managing fact knowledge, a method bank managing algorithmic knowledge and a communication manager supplying the input of the modules. The interaction of data and method bank for the automatic

种族被根除

Triangulation of Molecular Surfacesed by a triangle mesh. Such a mesh of triangles is not uniquely defined by the position vectors of the surface points, and there is no straight forward algorithm for triangulation. In this paper a hierarchy of algorithms is described which successfully works for the automatic triangulation of molecu

碎片

分开