Sentence examples for by an InChI based from inspiring English sources

Generic stereoisomers can be represented with an InChI and can therefore be covered by an InChI based application.

Such generic metabolites cannot be represented with an InChI and therefore cannot be covered by an InChI based metabolite annotation application.

The first implements a "metabolite masking" strategy for mapping between identifiers whereas the latter two implement different versions of an InChI based strategy.

We found that an InChI based application such as the Chemical Translation System was better suited to the task of mapping between metabolite identifiers in genome-scale metabolic reconstructions.

Any InChI based application would benefit from similar quality checks.

The coverage of any InChI based application is limited to metabolites with defined structures that can be represented with InChIs.

The conversion of structural information to its InChI is based on a set of IUPAC structure conventions and the InChI project's rules for normalization and canonicalization (conversion to a single, predictable sequence) of a structure representation.

To generate Universal SMILES, the canonical order must instead be obtained by generating an InChI for the molecule and extracting the order from the InChI auxiliary information.

I propose two approaches for the generation of a canonical SMILES based on the InChI, one of which includes the normalisation steps introduced by the InChI: (1) The Inchified SMILES can be considered as a canonical SMILES string that corresponds to the Standard InChI.

See the Additional file 1 for a Python script that extracts the canonical labels from an InChI as described by Rule A.

From the same in-house database we extracted the chemical composition of each plant (3,526 unique phytochemicals) and after standardization, by removing salts, ions and hydrogen atoms, an InChi key was generated for unique identification.