Sentence examples for calculate descriptors from inspiring English sources

A Calculator instance can calculate descriptors in parallel.

To calculate descriptors of multiple molecules, the map method in Calculator can be used.

To calculate descriptors of a single molecule, an instance of Calculator can be used as a function.

Moreover, it can calculate descriptors in parallel.

Figure 1 Methodology used to calculate descriptors for mixtures.

The ensembles are used to calculate descriptors, which are then stored in an indexed database.

# Calculate descriptor values using OpenBabel, # the CDK (apart from 'CPSA') and the RDKit.

If this could be the case we should have a very easy to calculate descriptor for protein folding studies (see Material and Methods).

CSAR models were constructed using partial least squares (PLS) and support vector machine (SVM) methods for classifying compounds based on their antioxidant activity as a function of the calculated descriptors.

The resulting model has a high correlation of calculated descriptors and experimental results, with a coefficient of determination of 0.82 and a predictive coefficient of determination of 0.92 for unknown molecular structures and conditions.

Meanwhile, BlueDesc is a simple software program for calculating descriptors.