Sentence examples for molecular structure files from inspiring English sources

Computational toxicology methods and advanced chemoinformatics can use these curated datasets, combined with molecular structure files, to correlate structural motifs and defined toxic endpoints to identify potential alerts for chemical-associated events for cardiovascular, neurological, hepatic or renal toxicity (23, 24).

The molecular structure files are read from a user specified source directory.

Additionally, ACC provides molecular structure files containing atomic charges, which can be used in further modelling studies.

ACC writes out atomic charges into common molecular structure files, and offers interactive facilities for statistical analysis and comparison of the results, in both tabular and graphical form.

The overall report contains information and downloadable content (molecular structure files containing atomic charges, statistics of the results, information about all jobs) for all molecules.

EzMol allows the upload of molecular structure files in PDB format to generate a Web page including a representation of the structure that the user can manipulate.

Using the 12-digit ID, each compound page is associated with a MOL-format (molecular structure) file from which structural information such as formula, exact mass, and average mass is obtained.

Finally, molecular data is loaded into the component either by creating a molecule manually, or by fetching ChemDoodle JSON or the contents of a MOL file or other molecular structure file.

The technology (first reported in DeSutter & Stieff, 2014) belongs to a class of molecular visualization interfaces (e.g., Jmol, PyMOL, Avogadro) that use molecular structure data files to depict complex molecules as a visual representation of atoms (spheres) connected via single, double, or triple bonds (cylinders).

For example, protein structure/activity data annotations and images may be kept in paper lab notebooks, manuscripts might be stored electronically in Portable Document Format (PDF), and molecular structure coordinate files may be stored on a hard disk to be viewed and analyzed in graphical molecular viewers, to name a few.

In general, for any particular molecular structure and file format, there are a large number of possible ways the structure could be stored; for example, there are N! ways of ordering the atoms in an MOL file.