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It is customary to represent cycloalkane rings as polygons, with the understanding that each corner corresponds to a carbon atom to which is attached the requisite number of hydrogen atoms to bring its total number of bonds to four.
Because atom valences are maintained the total number of bonds must remain the same after the transformations have taken place.
Most algorithms tend to predict atom mappings and thereby reaction mechanisms with the lowest sum total number of bonds that are broken and formed, but often fail to sufficiently penalise the breakage of more stable bonds.
We therefore only had to count the total number of bonds to organic subset elements and add implicit hydrogen atoms until we reached the next higher valid valence: def implicitHydrogens ( bs: List[Bond], e: Element ): Int = { def calc (v: Int): Option[Int] = valences get e flatMap (_ find (v<=)).
The descriptors nATC/nATA (the total number of atoms), nBTC/nBTA (the total number of bonds), RBNC/RBNA (the total number of rotatable bonds), nHC/nHA (the total number of hydrogen atoms) and nCC/nCA (the total number of carbon atoms) are also closely related to the size of the particles.
Each interaction network is labelled with a title which indicates the stoichiometry of the protein followed by its PDB code, the number of the region and finally the total number of "bonds" in the region, as identified by GeminiDistances.
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Statistically significant differences were found both in the total number of bond failures (P <.001) and in the number of patients with bond failures between groups (P <.01).
The introduction of leucine at position 418 and serine at position 424 did not alter the total number of hydrogen bonds (i.e. 73 bonds) or the number of hydrogen bonds formed by residues 418 and 424 (on average 3.6 bonds).
The degree of hydrolysis (DH), defined as the percent ratio of the number of peptide bonds broken to the total number of peptide bonds in the protein substrate, was determined according to Adler-Nissen [ 15].
The number of donor bonds is chosen as part of the model, and Hiemstra and van Riemsdijk proposed that the number of acceptor bonds be chosen so as to bring the total number of hydrogen bonds, m + n, to two when O2− is part of a surface and three when it is part of a hydrated metal complex in solution.
Consider (1) D H = h h tot ∗ 100, where htot is the total number of peptide bonds per protein equivalent and h is the number of hydrolyzed bonds.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com