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Both the atom types in the cycle and the substituents can be defined interactively.
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Molecular topologies for both wild-type factor Va and factor VaKF were generated using the atom types described in the "ffgmx" force field.
Both training and test sets were then confirmed for the inclusion of all the atom types present in FSD.
Figure 9 shows the atom types of each atom in the [EMI]+cation structure.
AutoGrid4 was used to create affinity grid maps for all the atom types.
In this process, chemical bonds are re-arranged, while the atom types remain unchanged.
In both AP and TT fingerprints the atom type consists of the element, the number of heavy-atom neighbours and the number of π-electrons.
Both the summary quality criteria and the atom type quality criteria were excellent.
But the atom type quality criteria are sometimes problematic.
Consequently, atom environments with radius r = 0 include only the atom type of the center atom.
ak is the integer representing the atom type of the kth atom.
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