MOLGEN(+), A GENERATOR OF CONNECTIVITY ISOMERS AND STEREOISOMERS FOR MOLECULAR-STRUCTURE ELUCIDATION
MOLGEN(+), A GENERATOR OF CONNECTIVITY ISOMERS AND STEREOISOMERS FOR MOLECULAR-STRUCTURE ELUCIDATION
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DOI：
10.1016/0003-2670(95)00291-7
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发表时间：
1995-10-20
影响因子：
6.2
通讯作者：
WIELAND, T
中科院分区：
文献类型：
--
作者：
BENECKE, C;GRUND, R;WIELAND, T
结构生成器 MOLGEN 生成与给定化学式和（可选）指定和禁止的子结构以及进一步可选条件（例如可能的环大小的间隔、碳原子杂化（未完全实现）等）相对应的所有分子图。它以快速且无冗余的方式执行此操作，据我们所知，这似乎比所有其他已知的分子生成器更有效[参见 R. Grund、A. Kerber 和 R. Laue, MATCH, 27 (1992) 87，有关各种其他生成器的介绍]。然后，这些分子图可以显示在计算机屏幕上，可以计算它们的 3D 位置（使用能量模型），并且可以根据该位置计算立体异构体并使其可视化。因此，该生成器非常适合作为分子结构阐明的计算机软件包的数学核心。此外，它可以很容易地用于化学教育的演示。 MOLGEN 是从 MOLGRAPH 发展而来的 [由 A. Kerber、R. Laue 和 D. Moser, Anal 介绍。奇姆。学报，235（1990）221]。与 MOLGRAPH 相比，它具有更广泛的应用范围，因为它不需要预先计算的循环子结构的目录。
The structure generator MOLGEN produces all the molecular graphs that correspond to a given chemical formula and (optionally) prescribed and forbidden substructures as well as further optional conditions like intervals for possible ring sizes, hybridization of carbon atoms (not completely implemented), etc. It does this in a fast and redundancy free way, which seems, to our knowledge, to be more efficient than all the other molecular generators known [see R. Grund, A. Kerber and R. Laue, MATCH, 27 (1992) 87, for introductions to various other generators]. Afterwards these molecular graphs can be displayed on the computer screen, 3D-placements of them (using an energy model) can be computed, and the stereoisomers can be calculated and visualized basing on this placement. Therefore, this generator serves very well as the mathematical core of computer packages for molecular structure elucidation. Moreover, it can easily be used for demonstrations in chemical education. MOLGEN developed from MOLGRAPH [introduced in A. Kerber, R. Laue and D. Moser, Anal. Chim. Acta, 235 (1990) 221]. In contrast to MOLGRAPH it has a much wider range of application since it does not need a catalog of precomputed cyclic substructures.