Document Detail

yaInChI: Modified InChI string scheme for line notation of chemical structures.
MedLine Citation:
PMID:  22468774     Owner:  NLM     Status:  Publisher    
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.
Y S Cho; K T No; K-H Cho
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-4-2
Journal Detail:
Title:  SAR and QSAR in environmental research     Volume:  -     ISSN:  1029-046X     ISO Abbreviation:  -     Publication Date:  2012 Apr 
Date Detail:
Created Date:  2012-4-3     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9440156     Medline TA:  SAR QSAR Environ Res     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
a Department of Bioinformatics and Research Center for Integrative Basic Science, SoongSil University , Seoul , Korea.
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