Sentence examples for bonds were assigned from inspiring English sources

For those failed cases, two possibilities lead to false perception: (1). in most cases distance between two atoms that is supposed to be connected is longer than the upper limit defined in our algorithm, and in some cases bonds were assigned to double by the length rules because of the short distance due to bad coordinates; (2).

Hydrogen bonds were assigned based on analysis of NOEs and secondary structure predictions by CSI [56] and TALOS [55].

Limits for van der Waals contacts and hydrogen bonds were assigned as 4.0 Å and 2.5 Å respectively and "GOLD Score" was chosen to assess the fitness of docked ligand-protein poses.

Hydrogen bonds were assigned using HBPLUS.

In addition, three rotational bonds were assigned to the ligand before docking onto the structure of PAD2.

Partial atomic charges were assigned to CTN06 using the Gasteiger-Marsili method, and, after the merging of non-polar hydrogens, rotatable bonds were assigned using Autodock Tools.

A subsidiary of International Petroleum Investment in Abu Dhabi, established specifically to issue $2.5 billion in bonds, was assigned a solid AA rating because of the company's affiliation with the Abu Dhabi government.

Therefore, a length of one to two C-C bonds is assigned to HMBC connectivities.

For the calculation of unhashed Morgan fingerprints [45], each compound substructure in the dataset, with a maximal diameter of four bonds, was assigned to an unambiguous identifier.

From the initial slope of data plotted in Figure 1, the initial stiffness of C-C bonds was assigned as 1.33 TPa. Figure 1 Non-linear stress strain relation for a C-C bond developed from the Morse potential.

These algorithms work on Lewis formulas that display all the valence electrons: Bonds are assigned to the more negative bond partner identified by ionic approximation.