Leonid Chepelev wrote:
> For some reason, the -xx option does not output the Z coordinate even
> though the coordinate is non-zero in my input.
Probably because I was in a hurry when I wrote it...
> Would it be easy for
> someone to change that, so that Z-coordinate is printed?
If you're in a hurry, just modify line 3958 of smilesformat.cpp:
ofs << atom->GetX() << "," << atom->GetY();
to
ofs << atom->GetX() << "," << atom->GetY() << "," << atom->GetZ();
But don't check that back in. It really needs to be a different option, like
"z" instead of "x".
Craig
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