Comments on papers concerning computer enumeration of permutation isomers

Dolhaine, Hans; Garavelli, John S.; Leonard, Jack E.

doi:10.1016/0097-8485(86)80017-1

Cited by 3 publications

(2 citation statements)

References 2 publications

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“…To distinguish the m polynomial factors of S(R b;x b), we attach to exponent R and to all nonnegative integers a j in (14) an additional index k. Inserting ( 14) into (11) yields For convenience we will use the following notation for multinomial coefficients.…”

Section: Polynomial Expansionmentioning

confidence: 99%

“…2 We will try to find a sponsor for a MATHEMATICA-driven Web page for those who do not have access to the MATHEMATICA kernel needed to run ISOMERS.M. The core of ISOMERS.M consists of an adaptation, a refinement, and a considerable extension of a program 14 given earlier in FORTRAN. ISOMERS.M automates all the calculations and algorithms introduced in this paper.…”

Section: The Programmentioning

confidence: 99%

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Efficient Algorithms To Enumerate Isomers and Diamutamers with More Than One Type of Substituent

Almsick

Dolhaine

Hönig

2000

J. Chem. Inf. Comput. Sci.

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In this paper we describe numeric as well as symbolic algorithms for the enumeration of substitutional isomers with an unlimited number of different achiral substituents. We consider three different scenarios: first, the enumeration of diamutamers with a given set of ligand types and ligand multiplicity, second, the enumeration of diamutamer libraries with a given ligand assortment pattern, and, third, the enumerations of libraries with diamutamers exhibiting a limited number of ligands.

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Section: Polynomial Expansionmentioning

confidence: 99%

Section: The Programmentioning

confidence: 99%

Efficient Algorithms To Enumerate Isomers and Diamutamers with More Than One Type of Substituent

Almsick

Dolhaine

Hönig

2000

J. Chem. Inf. Comput. Sci.

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GTT—a group theory trainer

Dolhaine¹,

Föll²

1993

Computers & Chemistry

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Systematic Enumeration of High Symmetry Molecules by Means of Unit Subduced Cycle Indices with and without Chirality Fittingness

Fujita¹

1990

Bulletin of the Chemical Society of Japan

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A novel method of enumerating isomers is presented by using adamantane as a parent skeleton. This method is based on unit subduced cycle indices with and without chirality fittingness, the indices being derived from the subduction of coset representations. The chirality fittingness, which is determined by examining the relationship between a point group and its subgroup, controls the mode of substitution by achiral and chiral substituents. The method provides detailed enumerations concerning symmetries and molecular formulas, whereas Pólya’s theorem takes only the latter into consideration.

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Comments on papers concerning computer enumeration of permutation isomers

Cited by 3 publications

References 2 publications

Efficient Algorithms To Enumerate Isomers and Diamutamers with More Than One Type of Substituent

Efficient Algorithms To Enumerate Isomers and Diamutamers with More Than One Type of Substituent

GTT—a group theory trainer

Systematic Enumeration of High Symmetry Molecules by Means of Unit Subduced Cycle Indices with and without Chirality Fittingness

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