Dear Bob,
Some time ago we addressed the issue of writing transformed
coordinates in MOL format, either using write command or write()
function.
I think it was fixed in some 14.1.x version, but right now I am
finding that
zz = write("coord")
zz = write("coord", "t.mol")
are delivering the original coordinates and not the transformed
coordinates.
The command,
write coord "t.mol"
does save a file with the correct transformed coordinates.
I've tested this on 14.2.0, 14.0.17, 14.1.16
Has the bug reappeared?
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