Sentence examples for molecular structure using from inspiring English sources

Alternatively, the users could also pretreat the molecular structure using all functions by StandardSmi function.

An InChI is generated from the original structure, and then that InChI is converted back to a molecular structure using the InChI library.

A recent trend in mathematical and computational chemistry is the characterization of molecular structure using topological approaches including numerical graph invariants.

In the present study, bilayer PI films are made from two poly amic acid) (PAA) solutions that are similar in their molecular structure using two different drying methods, direct multi-layer (DML) and layer-by-layer (LBL).

Correlation analyses can make it possible to predict unknown molecular structure using isotope ratios by way of grouping metabolite derivative ions.

They filtered molecular structures using Kováts retention index prediction [15].

For example, Gray et al[190] introduced CONGEN that predicts mass spectra of given molecular structures using general models of fragmentation, as well as class-specific fragmentation rules.

The crystal structures were compared with energy-minimized molecular structures using the semi-empirical quantum-mechanical method MNDO, giving results in substantial agreement.

These primitives compose a concise set of operations which can be used to construct publication-quality 2 D coordinates for molecular structures using a bare minimum of input bandwidth.

Conventionally, chemical names (common, systematic), Chemical Abstract Registry numbers are extracted from the web-pages and transformed into corresponding molecular structures using name-to-structure conversion tools [19], name to structure relational database look-up methods [20], large scale key-value pair list [21], distributed relational database search [22] etc.

A predicative QSAR model was built and cross-validated based on the correlation between these GI50s and the molecular structures using a partial linear regression method (Fig 2D, r = 0.971).