Sentence examples for molecular structures the from inspiring English sources

For each of the 805 constituent molecular structures, the ECFP_6 fingerprints are calculated.

The optimized molecular structures, the HOMO and LUMO electronic density distributions of these inhibitors are shown in Fig. 10.

Due to their molecular structures the unfilled polymers already differ significantly in their rheological properties.

For computation of the size of the MCS of two molecular structures, the JChem Java classes were used (JChem 5.4.0.0, ChemAxon (http://www.chemaxon.com)).

Owing to the systematic partition of molecular structures, the Scaffold Tree methodology has been employed in many scaffold diversity studies of compound libraries [10 12].

In molecular structures, the cross-linked networking effect of the pure EPON862® TETA® polymer has been independently considered and validated by MD simulations.

In a molecular structure the bond lengths and bond angles are those for which the molecular energy is the least.

With this beam, it is possible to produce images of molecular structure; the synchrotron has become an immensely useful tool for the drug and electronics industries in developing and studying new compounds.

From the molecular structure the accurate masses and isotopic abundances can be used and searched in experimental data sets.

The molecular structures of the plasticizers influenced the mechanical properties.

We collected the molecular structures of the drugs included in the study from DrugBank database.