| yaInChI: Modified InChI string scheme for line notation of chemical structures. | |
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MedLine Citation:
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PMID: 22468774 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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A modified InChI (International Chemical Identifier) string scheme, yaInChI (yet another InChI), is suggested as a method for including the structural information of a given molecule, making it straightforward and more easily readable. The yaInChI theme is applicable for checking the structural identity with higher sensitivity and generating three-dimensional (3-D) structures from the one-dimensional (1-D) string with less ambiguity than the general InChI method. The modifications to yaInChI provide non-rotatable single bonds, stereochemistry of organometallic compounds, allene and cumulene, and parity of atoms with a lone pair. Additionally, yaInChI better preserves the original information of the given input file (SDF) using the protonation information, hydrogen count +1, and original bond type, which are not considered or restrictively considered in InChI and SMILES. When yaInChI is used to perform a duplication check on a 3D chemical structure database, Ligand.Info, it shows more discriminating power than InChI. The structural information provided by yaInChI is in a compact format, making it a promising solution for handling large chemical structure databases. |
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Authors:
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Y S Cho; K T No; K-H Cho |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-4-2 |
Journal Detail:
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Title: SAR and QSAR in environmental research Volume: - ISSN: 1029-046X ISO Abbreviation: - Publication Date: 2012 Apr |
Date Detail:
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Created Date: 2012-4-3 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9440156 Medline TA: SAR QSAR Environ Res Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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a Department of Bioinformatics and Research Center for Integrative Basic Science, SoongSil University , Seoul , Korea. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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