title: yaInChI: modified InChI string scheme for line notation of chemical structures.
abstract: 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.
authors.affiliation: Department of Bioinformatics and Research Center for Integrative Basic Science, SoongSil University, Seoul, Korea.
authors.forename: Y S
authors.initials: YS
authors.lastname: Cho
authors.forename: K T
authors.initials: KT
authors.lastname: No
authors.forename: K-H
authors.initials: KH
authors.lastname: Cho
mesh_terms: D000465:Algorithms; D002621:Chemistry / Q000379:methods*; D016208:Databases, Factual; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D009930:Organic Chemicals