HOUDINI:  A New Approach to Computer-Based Structure Generation

A new method of structure generation called convergent structure generation has been developed to address limitations of earlier methods. The features of the program (HOUDINI) based on this method include the following:  a single integrated representation of the collective substructural information;...

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Bibliographic Details
Published inJournal of Chemical Information and Computer Sciences Vol. 43; no. 5; pp. 1434 - 1446
Main Authors Korytko, A, Schulz, K.-P, Madison, M. S, Munk, M. E
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 01.09.2003
Subjects
Algorithms
Molecular Conformation
Molecular Structure
Organic Chemicals - chemistry
Software
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Summary:A new method of structure generation called convergent structure generation has been developed to address limitations of earlier methods. The features of the program (HOUDINI) based on this method include the following:  a single integrated representation of the collective substructural information; the use of parallel atom groups for efficient processing of families of alternative substructural inferences; and a managed structure generation procedure designed to build required structural features early in the process.
Bibliography:istex:B182214F271B328F6FF738CF4B4E50FBED7F2D67
ark:/67375/TPS-CFXMJFLH-J
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0095-2338
1549-960X
DOI:10.1021/ci034057r