Opened 5 years ago

Last modified 23 months ago

#3730 assigned enhancement

Account for symmetry in RMSD calculation — at Initial Version

Reported by: Elaine Meng Owned by: Eric Pettersen
Priority: moderate Milestone:
Component: Structure Analysis Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

Such as in the rmsd command, but possibly also in other commands that report RMSD values, such as matchmaker.

Some of the techniques from this paper could be applied to account for symmetry:

DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism.
Bell EW, Zhang Y.
J Cheminform. 2019 Jun 7;11(1):40. doi: 10.1186/s13321-019-0362-7.
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-019-0362-7

but would probably have to apply it on a per-residue basis to avoid a combinatorial explosion (and implement in C++). Also, could be tricky for more than pairwise comparisons.

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