procrustes
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theochem
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
This is a reminder to myself about updating the documentation.
This positive semi-definite Procrustes problem is trying to More details can be found at [Woodgate, K. G. (1993, December). A new algorithm for the positive semi-definite Procrustes problem. In Proceedings...
This stands in place of #180 in order to keep the git log clean as @FanwangM mentioned.
This PR does a few things for documentation, - [x] Fix header level for accessing translation and scaling information - [x] Add and fix documentation for `psdp` module
Hi, Thanks for the project! I'm interested in solving procrustes using a more robust metric of dispersion than F norm. I saw a couple papers online that solve e.g. smooth...
This is a long-term goal and it's mentioned in https://github.com/theochem/DiverseSelector/issues/55. Do you mean having 1D (SMILES), 2D or 3D structures as input for Procrustes, and then `Procrustes` would compute the...
An interesting paper proposed to solve the rotational Procrustes problem without SVD, [J. Geom. Symmetry Phys., 53, 21–53, 2019](https://projecteuclid.org/journals/journal-of-geometry-and-symmetry-in-physics/volume-53/issue-none/Characterization-and-Computation-of-Matrices-of-Maximal-Trace-Over-Rotations/10.7546/jgsp-53-2019-21-53.short). We can support this in the next major release.
@fwmeng88 should we add a tutorial on how to compute the distance between molecular structures/isomers, along the lines of what is done in the project with @rayhe88 and @nick6618 .
I a bit confused with the generalized Procrustes method. I understand that every matrix has a right-hand-side transformation, but does it needs to be an orthogonal transformation (as implemented)? The...
When performing generalized Procrustes analysis, it is very likely to have missing values in the configuration matrices. _Casper J. Albers_ and _John C. Gower_ proposed a strategy to deal with...