Sentence examples for structure identifier from inspiring English sources
The Compound type specifies one system cargo: ○ Structure (identifier variable).
The compound counts are defined by a unique structure identifier based on the Standard InChIKey [18].
http://www.chemspider.com/ 2014 SMILESToInChI (Convert Smiles to InChI) Convert (Uses OpenBabel Internally to convert) GetCompoundThumbnail SimpleSearch CACTUS This service resolves different chemical structure identifiers and allows converting a given structure identifier into another representation or structure identifier.
Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard has become the international, worldwide standard for defined chemical structures.
One particular challenge for molecular structure identifier generation is the depiction of carbohydrate stereochemistry, as, for example, the InChI algorithm [23] cannot cope with "perspective" drawings of pyranose rings in the chair conformation.
To help to solve the problem of proliferation of multiple non-interchangeable identifiers InChI was developed under the guidance of an IUPAC sanctioned committee as an open structure identifier.
Merging databases using different structure identifiers as indexes for integration can reduce quality.
In addition to the substance and structure identifiers in DSSTox-Core, a third identifier, the DTXRID resides in the DSSTox-List database.
The chemical structure identifiers (InChI, InChIKey and SMILES) generated from the standardized compound structures (as explained above) were joined with the compounds obtained after the filtering procedure.
Chemical substances surfaced via the Dashboard are hosted in the underlying DSSTox database with associated identifiers (such as CASRNs, systematic and common names, and other chemical structure identifiers, including InChIs and SMILES strings).
While interchangeable for many cheminformatics purposes there have been no studies on the inconsistency of these structure identifiers due to various approaches for data integration, including the use of different software and different rules for structure standardisation.
