Sentence examples for molecular structure database from inspiring English sources

PubChem [11] is the largest publicly available molecular structure database.

The predicted fingerprints are used to search a molecular structure database for metabolite identification.

In this way, a rule-based fragmenter can be used to search in a molecular structure database.

Rather, we assume that the prior assumptions will hold for any biomolecule, and use the molecular structure database solely to estimate the hyperparameters.

It is understood that by applying more restrictive filters, we may filter out the correct molecular formula, limiting novel discoveries; this is particularly the case if we restrict ourselves to molecular formulas from some molecular structure database such as PubChem.

To compute a fragmentation tree, we need neither spectral libraries nor molecular structure databases; this implies that this approach can target "true unknowns" that are not contained in any molecular structure database.

Here, searching in spectral libraries is replaced by searching in molecular structure databases.

During the last few years, the main reason for using molecular structure databases has changed.

Different from the above, some authors propose to use molecular structure databases to determine the candidate molecular formulas [112].

With recent methodical advances in the field [9 15], MS/MS data is increasingly searched in molecular structure databases.

Second, although hyperparameters of the priors are determined from molecular structure databases, we do not train our method using these databases.