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MOLGEN 5.0, A Molecular Structure Generator

Gugisch, Ralf and Kerber, Adalbert and Laue, Reinhard and Kohnert, Axel and Meringer, Markus and Rücker, Christoph and Wassermann, Alfred (2014) MOLGEN 5.0, A Molecular Structure Generator. In: Advances in Mathematical Chemistry and Applications Bentham Science Publishers Ltd.. pp. 113-138. ISBN 978-1-60805-929-4. ISSN 2352-7668

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Official URL: http://www.eurekaselect.com/125186/chapter/molgen-5.0%2C-a-molecular-structure-generato

Abstract

MOLGEN 5.x combines the efficiency of the molecular generator MOLGEN 3.5 and the flexibility of MOLGEN 4.x. To achieve this, the software was reimplemented based on a totally new concept. The most visible new features are fuzzy molecular formula input and explicit use of atom state patterns. We here describe the first version MOLGEN 5.0 of this new series.

Item URL in elib:https://elib.dlr.de/96669/
Document Type:Contribution to a Collection
Title:MOLGEN 5.0, A Molecular Structure Generator
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Gugisch, RalfUNSPECIFIEDUNSPECIFIED
Kerber, AdalbertUNSPECIFIEDUNSPECIFIED
Laue, ReinhardUNSPECIFIEDUNSPECIFIED
Kohnert, AxelUNSPECIFIEDUNSPECIFIED
Meringer, MarkusMarkus.Meringer (at) dlr.deUNSPECIFIED
Rücker, ChristophUNSPECIFIEDUNSPECIFIED
Wassermann, AlfredUNSPECIFIEDUNSPECIFIED
Date:2014
Journal or Publication Title:Advances in Mathematical Chemistry and Applications
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In SCOPUS:No
In ISI Web of Science:No
Volume:Vol. 1
DOI :10.2174/9781608059287114010010
Page Range:pp. 113-138
Editors:
EditorsEmail
Basak, S. C.UNSPECIFIED
Restrepo, G.UNSPECIFIED
Villaveces, J.L.UNSPECIFIED
Publisher:Bentham Science Publishers Ltd.
ISSN:2352-7668
ISBN:978-1-60805-929-4
Status:Published
Keywords:MOLGEN, structure generation, fuzzy molecular formula, atom state pattern, molecular graph, goodlist, badlist, backtracking, diophantine equation, orderly generation, molecular libraries, connectivity isomers, constitutions, molecular structure elucidation, substructure restriction, aromaticity detection
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Earth Observation
DLR - Research area:Raumfahrt
DLR - Program:R EO - Erdbeobachtung
DLR - Research theme (Project):R - Vorhaben Atmosphären- und Klimaforschung
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Meringer, Dr.rer.nat. Markus
Deposited On:16 Jun 2015 10:14
Last Modified:16 Jun 2015 10:14

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