domain analysis

Issue #26 resolved
Lars Skjærven created an issue

from md, pca, or nma

cij <- dccm(xyz)
net <- igraph.comms(cij)
ch <- vec2resno(vec=net$membership, resno=pdb$atom[,"resno"])
write.pdb(pdb, chain=LETTERS[ch], file="tmp.pdb")

Also check out Hinsen's "domain finder" and "deformational energy"

Comments (2)

  1. Barry Grant

    igraph.comms() is now called cna() and is available on the feature-cna branch of this repo. Initial applications look promising but more extensive testing is required - including comparing to other methods...

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