Automatic 3D model builder

This section describes briefly some of the basic concepts and methods of automatic 3D model builders. However, interested readers are referred to Chapter II, Section 7.1 in the Handbook, where a more detailed description of the approaches to automatic 3D structure generation and the developed program systems is given. 

The first task was the aeation of large 3D chemical structure databases. By devising so-called fast Automatic 3D model builder, software such as the CORINA [27, 28] and CONCORD [29, 30] programs resulted in a boom in 3D database development (see Section 2.9 in this book and Chapter II, Section 7.1 in the Handbook). A subsequent step was the development of fast... 

The missing link between the constitution of a molecule and its 3D structure in computational chemistry is a technique capable of automatically generating 3D models starting from the connectivity information of a given molecule. Because of its basic role, 3D structure generation is one of the fundamental problems in computational chemistry. As a consequence, in recent years, a number of automatic 3D model builders and conformer generators have become available [for two recent reviews, see Refs. 3 and 4],... 

In this article, a classification of the specific concepts of different approaches to 3D-structure generation is undertaken and the domain covered in this article is defined. Under the wording automatic 3D-model builder we count programs capable of automatically predicting a 3D-molecular stnicture directly from the 2D-connectivity information and without user interaction. Most of the methods presented here are designed... 

High quality is one of the criteria defined in the requirements section above. Since the program should run automatically in batch mode, we mean by quality control an internal check of the 3D structures produced by the structure generator itself. In general, the abilities of a fast, automatic structure builder to assess the quaUty of its models are rather limited since, for example, an exhaustive conformation analysis and energy optimization is impossible in most cases. However, there are a Umited number of simple quaUty checks to avoid trivially distorted structures ... 

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