Sentence examples for molecular coordinates from inspiring English sources

The user can translate and rotate molecular coordinates.

ChemEngine is updated with default option to accept PDF file containing molecular coordinates.

The third case was even more challenging as the molecular coordinates were published in a comma delimiter form (Fig. 5).

The molecular coordinates for unexpected, unusual or interesting outcomes from this procedure were then deposited into the supporting information (SI) associated with the published article.

Rotation angles are based on the amount of horizontal and vertical movement of the mouse, with new molecular coordinates calculated based on standard matrix transformations.

No filtering is performed, so users can select any type of file, including files that do not contain molecular coordinates and files in unsupported formats.

It is also possible to read molecular coordinate data from files stored on the web server.

Selecting an atom provides information about this atom (elemental symbol and position in molecular coordinate list by default).

The reusability of extracted molecular coordinate data was demonstrated by computing Single Point Energies that were in close agreement with the original computed data provided with the articles.

(ZIP 120 KB) 13321_2012_363_MOESM4_ESM.zip Additional file 4: Interactivity box 4.a Data-rich molecoordinatedinate 528 model created using GLMol,36 illustrating one structure involved in the 529 co-polymerisation of carbon dioxide and cyclohexene epoxide.

In order to infer connectivity and topology when reading molecular coordinate files, we make use of the chemical components dictionary which is part of the official PDB distribution (Berman et al., 2003).