ESCHER - A computer program for the determination of external rotational symmetry numbers from molecular topology

W. P. Walters; S. H. Yalkowsky

doi:10.1021/ci950278o

ESCHER - A computer program for the determination of external rotational symmetry numbers from molecular topology

W. P. Walters, S. H. Yalkowsky

Pharmacology and Toxicology

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23 Scopus citations

Abstract

An algorithm for determining the external rotational symmetry number of a molecule from a SMILES¹ string has been developed. ESCHER operates by first locating the center or centers of graphical symmetry for the molecule and the equivalence classes of atoms connected to the center or centers. The center(s) of graphical symmetry is the atom(s) which is(are) most symmetrical with respect to the connections to other atoms. These are then used to calculate the symmetry number, σ.

Original language	English (US)
Pages (from-to)	1015-1017
Number of pages	3
Journal	Journal of Chemical Information and Computer Sciences
Volume	36
Issue number	5
DOIs	https://doi.org/10.1021/ci950278o
State	Published - 1996

ASJC Scopus subject areas

General Chemistry
Information Systems
Computer Science Applications
Computational Theory and Mathematics

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10.1021/ci950278o

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title = "ESCHER - A computer program for the determination of external rotational symmetry numbers from molecular topology",

abstract = "An algorithm for determining the external rotational symmetry number of a molecule from a SMILES1 string has been developed. ESCHER operates by first locating the center or centers of graphical symmetry for the molecule and the equivalence classes of atoms connected to the center or centers. The center(s) of graphical symmetry is the atom(s) which is(are) most symmetrical with respect to the connections to other atoms. These are then used to calculate the symmetry number, σ.",

author = "Walters, {W. P.} and Yalkowsky, {S. H.}",

year = "1996",

doi = "10.1021/ci950278o",

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AU - Yalkowsky, S. H.

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N2 - An algorithm for determining the external rotational symmetry number of a molecule from a SMILES1 string has been developed. ESCHER operates by first locating the center or centers of graphical symmetry for the molecule and the equivalence classes of atoms connected to the center or centers. The center(s) of graphical symmetry is the atom(s) which is(are) most symmetrical with respect to the connections to other atoms. These are then used to calculate the symmetry number, σ.

AB - An algorithm for determining the external rotational symmetry number of a molecule from a SMILES1 string has been developed. ESCHER operates by first locating the center or centers of graphical symmetry for the molecule and the equivalence classes of atoms connected to the center or centers. The center(s) of graphical symmetry is the atom(s) which is(are) most symmetrical with respect to the connections to other atoms. These are then used to calculate the symmetry number, σ.

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ESCHER - A computer program for the determination of external rotational symmetry numbers from molecular topology

Abstract

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