MOLGEN-CID: a canonizer for molecules and graphs accessible through the internet.

Joachim Braun; Ralf  Gugisch; Adalbert Kerber; Reinhard Laue; Markus Meringer; Christoph Rücker

doi:10.1021/ci030404l

MOLGEN-CID: a canonizer for molecules and graphs accessible through the internet.

Titel in Übersetzung: MOLGEN-CID - ein im Internet zugänglicher Canonisierer für Moleküle und Graphen.

Joachim Braun
, Ralf Gugisch
, Adalbert Kerber
, Reinhard Laue
, Markus Meringer
, Christoph Rücker

Universität Bayreuth

Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › Begutachtung

27 Zitate (Scopus)

Abstract

The MOLGEN Chemical Identifier MOLGEN-CID is a software module freely accessible via the Internet. For a molecule or graph entered in molfile format (2D) 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 MOLGEN-CID is detailed and visualized with examples.

Titel in Übersetzung	MOLGEN-CID - ein im Internet zugänglicher Canonisierer für Moleküle und Graphen.
Originalsprache	Englisch
Zeitschrift	Journal of Chemical Information and Computer Science
Jahrgang	44
Ausgabenummer	2
Seiten (von - bis)	542-548
Seitenumfang	7
ISSN	0095-2338
DOIs	https://doi.org/10.1021/ci030404l
Publikationsstatus	Erschienen - 01.09.2004
Extern publiziert	Ja

Fachgebiete und Schlagwörter

Chemie

ASJC Scopus Sachgebiete

Theoretische Informatik und Mathematik
Chemie (insg.)
Angewandte Informatik
Information systems

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10.1021/ci030404l

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abstract = "The MOLGEN Chemical Identifier MOLGEN-CID is a software module freely accessible via the Internet. For a molecule or graph entered in molfile format (2D) 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 MOLGEN-CID is detailed and visualized with examples.",

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AU - Laue, Reinhard

AU - Meringer, Markus

AU - Rücker, Christoph

PY - 2004/9/1

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DO - 10.1021/ci030404l

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MOLGEN-CID: a canonizer for molecules and graphs accessible through the internet.

Abstract

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ASJC Scopus Sachgebiete

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