Bob,
That's certainly more straight forward than addition. I was just envisioning
situations where an individual atom is deleted, and a user wants to add some
atom back in. Creating a quarternary nitrogen would also require addition of
a new atom.
At this point, via click, I can replace atoms, change bond order of existing
bonds, invert sp3 carbon (sort of, it's really a 2 group swap), and connect
any two existing atoms (e.g. cyclize hexane to cyclohexane). It seemed that
adding a new atom was the next logical step.
Attempting the latter did raise a question: Can you use variables as
coordinates in a data statement? I've tried all sorts of x y z variations in
the "C x y z" component of the data statement without success - @x, @{x} ,
x, %x, etc. and etc. I know that my x, y, and z values are defined because I
can echo them as in echo @x. The complete data statement, however, always
sees them as 0,0,0.
Otis
--
Otis Rothenberger
http://chemagic.org
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