Results 1 
4 of
4
MOLGEN–CID, A Canonizer for Molecules and Graphs Accessible through the Internet
 J. Chem. Inf. Comput. Sci
, 2004
"... The MOLGEN Chemical Identifier MOLGENCID is a software module freely accessible via the Internet. For a molecule or graph entered in molfile format it produces, by a canonical renumbering procedure, a canonical molfile and a unique character string that is easily compared by computer to a similar s ..."
Abstract

Cited by 8 (7 self)
 Add to MetaCart
The MOLGEN Chemical Identifier MOLGENCID is a software module freely accessible via the Internet. For a molecule or graph entered in molfile format it produces, by a canonical renumbering procedure, a canonical molfile and a unique character string that is easily compared by computer to a similar string. The mode of operation of MOLGENCID is detailed and visualized with examples.
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 ..."
Abstract

Cited by 1 (1 self)
 Add to MetaCart
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
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 ..."
Abstract

Cited by 1 (1 self)
 Add to MetaCart
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.
Chemical Tree Enumeration Algorithms.
, 1999
"... The need to generate graphs representing chemical structures suggested the use of computer and as a consequence the delevopment of efficient enumerating algorithms. This paper considers the isomeric acyclic structures enumeration focusin on the alkane molecular family. Two new algorithms based o ..."
Abstract

Cited by 1 (0 self)
 Add to MetaCart
The need to generate graphs representing chemical structures suggested the use of computer and as a consequence the delevopment of efficient enumerating algorithms. This paper considers the isomeric acyclic structures enumeration focusin on the alkane molecular family. Two new algorithms based on Reverse Search [7] [8] are presented. The main concern of this paper is to highlight the importance of the asymptotic complexity and running time behaviour in the analysis of enumeration algorithms. 1 Introduction. The enumeration of the alkane molecular family is a problem which has root in the nineteenth century. Alkanes are chemical compounds with identical molecular formulae and weights but differing at least in some physical and/or Corresponding author. Email: raringhieri@di.unipi.it 1 chemical properties leading to different structures. Alkanes belong in the general class of isomeric acyclic structures. The term isomerism and the definition of isomers were introduced in 1830 b...