### Abstract

An algorithm for determining the external rotational symmetry number of a molecule from a SMILES^{1} 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) |
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Pages (from-to) | 1015-1017 |

Number of pages | 3 |

Journal | Journal of Chemical Information and Computer Sciences |

Volume | 36 |

Issue number | 5 |

State | Published - Sep 1996 |

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### ASJC Scopus subject areas

- Chemistry(all)
- Computational Theory and Mathematics
- Computer Science Applications
- Information Systems

### Cite this

**ESCHER - A computer program for the determination of external rotational symmetry numbers from molecular topology.** / Walters, W. P.; Yalkowsky, Samuel H.

Research output: Contribution to journal › Article

*Journal of Chemical Information and Computer Sciences*, vol. 36, no. 5, pp. 1015-1017.

}

TY - JOUR

T1 - ESCHER - A computer program for the determination of external rotational symmetry numbers from molecular topology

AU - Walters, W. P.

AU - Yalkowsky, Samuel H

PY - 1996/9

Y1 - 1996/9

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.

UR - http://www.scopus.com/inward/record.url?scp=0013105051&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0013105051&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0013105051

VL - 36

SP - 1015

EP - 1017

JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

SN - 1549-9596

IS - 5

ER -