Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen (SCAI), Schloss Birlinghoven, 53757 Sankt Augustin, Germany
Publication background Received23 January 2004Published online15 April 2004Published inissue 1 might 2004

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In this paper, we existing a new algorithm because that automated drawing of 2D structural recipe of molecules. The algorithm is based on the classic scheme of a illustration queue put the molecular pieces in a sequential way. We prolong the principle of so-called prefabricated units emerged for complex ring equipment to instantly created drawing units for chains and rings which will certainly then it is in assembled in a sequential fashion. The technique is fast and can be naturally prolonged to the problem of drawing molecules with usual core structures. Further on, we existing an algorithm that enables the illustration of 2D structural formulas under directional border assigned come a subset of bonds. Due to the fact that no number optimization is necessary, the algorithm creates drawings of little organic molecule on the bespeak of 500 frameworks per second. The new algorithm is appropriate for every kinds of prediction and analysis software presenting a large number the probably similar molecular structures to the user that the software.

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existing address: facility for biological information (ZBH), college of Hamburg, Bundesstrasse 43, 20146 Hamburg, Germany.