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Nick M. Vandewiele Ruben Van de Vijver Kevin M. Van Geem Marie‐Françoise Reyniers Guy B. Marin 《Journal of computational chemistry》2015,36(3):181-192
The symmetry of molecules and transition states of elementary reactions is an essential property with important implications for computational chemistry. The automated identification of symmetry by computers is a very useful tool for many applications, but often relies on the availability of three‐dimensional coordinates of the atoms in the molecule and hence becomes less useful when these coordinates are a priori unavailable. This article presents a new algorithm that identifies symmetry of molecules and transition states based on an augmented graph representation of the corresponding structures, in which both topology and the presence of stereocenters are accounted for. The automorphism group order of the graph associated with the molecule or transition state is used as a starting point. A novel concept of label‐stereoisomers, that is, stereoisomers that arise after labeling homomorph substituents in the original molecule so that they become distinguishable, is introduced and used to obtain the symmetry number. The algorithm is characterized by its generic nature and avoids the use of heuristic rules that would limit the applicability. The calculated symmetry numbers are in agreement with expected values for a large and diverse set of structures, ranging from asymmetric, small molecules such as fluorochlorobromomethane to highly symmetric structures found in drug discovery assays. The new algorithm opens up new possibilities for the fast screening of the degree of symmetry of large sets of molecules. © 2014 Wiley Periodicals, Inc. 相似文献
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Automorphic loops, or A-loops, are loops in which all inner mappings are automorphisms. We investigated A-loops arising from a Lie algebra and describe their automorphism group. Also, we identify and describe their inner mapping group. 相似文献
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首先对开关图的自同构群进行了研究,随即讨论了它的点传递性,并得到Calyley图的开关图依然是Cayley图. 相似文献
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Let R be a prime ring, L a noncentral Lie ideal and σ a nontrivial automorphism of R such that usσ(u)ut= 0 for all u ∈ L, where s, t are fixed non-negative integers. If either char R s + t or char R = 0, then R satisfies s4, the standard identity in four variables. We also examine the identity(σ([x, y])-[x, y])n=0 for all x, y ∈ I, where I is a nonzero ideal of R and n is a fixed positive integer. If either char R n or char R = 0, then R is commutative. 相似文献
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We prove quadratic upper bounds on the order of any autotopism of a quasigroup or Latin square, and hence also on the order of any automorphism of a Steiner triple system or 1‐factorization of a complete graph. A corollary is that a permutation σ chosen uniformly at random from the symmetric group will almost surely not be an automorphism of a Steiner triple system of order n, a quasigroup of order n or a 1‐factorization of the complete graph . Nor will σ be one component of an autotopism for any Latin square of order n. For groups of order n it is known that automorphisms must have order less than n, but we show that quasigroups of order n can have automorphisms of order greater than n. The smallest such quasigroup has order 7034. We also show that quasigroups of prime order can possess autotopisms that consist of three permutations with different cycle structures. Our results answer three questions originally posed by D. Stones. 相似文献