Hi Jared,
I've also tried the 'super' command, but this gives me only this error
message:super aligned_1, cryst_1
ExecutiveAlign: invalid selections for alignment.
And I'll have a closer look at LigAlign, but on the first sight it seems, that
I'll need the
Hi all,
I have two sets of ligands, the first are the crystal structures, the second
one are the same compounds, but aligned by a flexible ligand alignment, where
I used one of the crystal structures as a template. Unfortunately the
coordinates of the templates changed during the alignment.
Now I
Hi German -
I’m not sure I follow exactly what you’re asking, but `align` does its
superimposition based on sequence alignment, which isn’t really meaningful for
small molecule ligands. I would suggest using `fit`, `super`, or `cealign`
instead, which all use just the coordinates, although
