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charnley authored Jan 5, 2025
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Expand Up @@ -50,7 +50,7 @@ I do not know the order of the atoms

Atom reordering methods can be used in cases where the atoms in the two molecules are not in the same order (**Figure 2.a**). These algorithms find the optimal mapping of atoms between the two structures to minimize RMSD.

Each method has limitations because finding the best atom mapping depends on properly aligning structures. This is usually done by comparing atom-pair distances. Using the _Hungarian cost minimization for atom distance works well if the molecules are aligned. If not, you use the molecular inertia eigenvectors (**Figure 2.b**), to rotate such the eigenvectors are aligned.
Each method has limitations because finding the best atom mapping depends on properly aligning structures. This is usually done by comparing atom-pair distances. Using the Hungarian_ cost minimization for atom distance works well if the molecules are aligned. If not, you use the molecular inertia eigenvectors (**Figure 2.b**), to rotate such the eigenvectors are aligned.
Or, use atomic descriptors (**Figure 2.c**), independent of the coordinate system, to reorder the atoms.
Note that all reordering methods have limitations and drawbacks, and the actual order might not be found.

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