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Algebraic Combinatorics in Mathematical Chemistry. Methods and Algorithms. I. Permutation Groups and Coherent (Cellular) Algebras.
, 1997
"... ..."
A Constructive Enumeration of Fullerenes
"... In this paper, a fast and complete method to enumerate fullerene structures is given. It is based on a topdown approach, and it is fast enough to generate, for example, all 1812 isomers of C 60 in less than 20 seconds on an SGIworkstation. The method described can easily be generalised for 3regul ..."
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Cited by 15 (2 self)
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In this paper, a fast and complete method to enumerate fullerene structures is given. It is based on a topdown approach, and it is fast enough to generate, for example, all 1812 isomers of C 60 in less than 20 seconds on an SGIworkstation. The method described can easily be generalised for 3regular spherical maps with no face having more than 6 edges in its boundary.
MOLecular Structure GENeration with MOLGEN, new features and future developments
 Fresenius J. Anal. Chem
, 1997
"... MOLGEN is a computer program system which is designed for generating molecular graphs fast, redundancy free and exhaustively. In the present paper we describe its basic features, new features of the current release MOLGEN 3.5, and future developments which provide considerable improvements and ex ..."
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Cited by 6 (4 self)
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MOLGEN is a computer program system which is designed for generating molecular graphs fast, redundancy free and exhaustively. In the present paper we describe its basic features, new features of the current release MOLGEN 3.5, and future developments which provide considerable improvements and extensions. 1 Introduction MOLGEN [17] is a generator for molecular graphs (=connectivity isomers or constitutional formulae) allowing to generate all isomers that correspond to a given molecular formula and (optional) further conditions like prescribed and forbidden substructures, ring sizes etc. The input consists of ffl the empirical formula, together with ffl an optional list of macroatoms, which means prescribed substructures that must not overlap, ffl an optional goodlist, that consists of prescribed substructures which may overlap, ffl an optional badlist, containing forbidden substructures, ffl an optional interval for the minimal and maximal size of rings, ffl an optional num...
An Invitation to Computational Group Theory
 Groups' 93  Galway/St. Andrews, volume 212 of London Math. Soc. Lecture Note Ser
, 1995
"... Algebra" in 1967 [Lee70]. Its proceedings contain a survey of what had been tried until then [Neu70] but also some papers that lead into the Decade of discoveries (19671977). At the Oxford conference some of those computational methods were presented for the first time that are now, in some cases ..."
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Cited by 3 (0 self)
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Algebra" in 1967 [Lee70]. Its proceedings contain a survey of what had been tried until then [Neu70] but also some papers that lead into the Decade of discoveries (19671977). At the Oxford conference some of those computational methods were presented for the first time that are now, in some cases varied and improved, work horses of CGT systems: Sims' methods for handling big permutation groups [Sim70], the KnuthBendix method for attempting to construct a rewrite system from a presentation [KB70], variations of the ToddCoxeter method for the determination of presentations of subgroups [Men70]. Others, like J. D. Dixon's method for the determination of the character table [Dix67], the pNilpotentQuotient method of I. D. Macdonald [Mac74] and the ReidemeisterSchreier method of G. Havas [Hav74] for subgroup presentations were published within a few years from that conference. However at least equally important for making group theorists aware of CGT were a number of applications of...
Discrete Mathematics for Combinatorial Chemistry
, 1998
"... The aim is a description of discrete mathematics used in a project devoted to the implementation of a software package for the simulation of combinatorial chemistry. ..."
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Cited by 2 (1 self)
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The aim is a description of discrete mathematics used in a project devoted to the implementation of a software package for the simulation of combinatorial chemistry.
Computers and Discovery in Algebraic Graph Theory
 Edinburgh, 2001), Linear Algebra Appl
, 2001
"... We survey computers systems which help to obtain and sometimes provide automatically conjectures and refutations in algebraic graph theory. ..."
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We survey computers systems which help to obtain and sometimes provide automatically conjectures and refutations in algebraic graph theory.
Algorithms for Group Actions: Homomorphism Principle and Orderly Generation Applied to Graphs
 of DIMACS Series in Discrete Mathematics and Theoretical Computer Science
, 1996
"... The generation of discrete structures up to isomorphism is interesting as well for theoretical as for practical purposes. Mathematicians want to look at and analyse structures and for example chemical industry uses mathematical generators of isomers for structure elucidation. The example chosen in t ..."
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Cited by 1 (1 self)
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The generation of discrete structures up to isomorphism is interesting as well for theoretical as for practical purposes. Mathematicians want to look at and analyse structures and for example chemical industry uses mathematical generators of isomers for structure elucidation. The example chosen in this paper for explaining general generation methods is a relatively far reaching and fast graph generator which should serve as a basis for the next more powerful version of MOLGEN, our generator of chemical isomers. 1
A Constructive Enumeration of Fusenes and Benzenoids
"... In this paper, a fast and complete method to constructively enumerate fusenes and benzenoids is given. It is fast enough to construct several million non isomorphic structures per second. The central idea is to represent fusenes as labelled inner duals and generate them in a two step approach using ..."
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In this paper, a fast and complete method to constructively enumerate fusenes and benzenoids is given. It is fast enough to construct several million non isomorphic structures per second. The central idea is to represent fusenes as labelled inner duals and generate them in a two step approach using the canonical construction path method and the homomorphism principle.
Construction of Combinatorial Objects
, 1995
"... Isomorphism problems often can be solved by determining orbits of a group acting on the set of all objects to be classified. The paper centers around algorithms for this topic and shows how to base them on the same idea, the homomorphism principle. Especially it is shown that forming Sims chains, u ..."
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Cited by 1 (1 self)
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Isomorphism problems often can be solved by determining orbits of a group acting on the set of all objects to be classified. The paper centers around algorithms for this topic and shows how to base them on the same idea, the homomorphism principle. Especially it is shown that forming Sims chains, using an algorithmic version of Burnside's table of marks, computing double coset representatives, and computing Sylow subgroups of automorphism groups can be explained in this way. The exposition is based on graph theoretic concepts to give an easy explanation of data structures for group actions.
A Constructive Enumeration of Fusenes and Benzenoids
"... In this paper, a fast and complete method to constructively enumerate fusenes and benzenoids is given. It is fast enough to construct several million non isomorphic structures per second. The central idea is to represent fusenes as labelled inner duals and generate them in a two step approach using ..."
Abstract
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In this paper, a fast and complete method to constructively enumerate fusenes and benzenoids is given. It is fast enough to construct several million non isomorphic structures per second. The central idea is to represent fusenes as labelled inner duals and generate them in a two step approach using the canonical construction path method and the homomorphism principle.