Hi All,

I'm relatively new to RDKit, so I apologize for what may be a silly
question. I'd like to generate a set of local minimum conformations around
my input conformation, using a set of defined flat bottom potentials (0.2,
0.6, 1.0, and 1.4), in order to better compare my bound conformation with
its unrestrained minimum.

Ultimately, I'd like to write a script that reads in one input 3D
conformation and prints out the energy and rmsd (and structure) of those
local minimums as well as the lowest energy unrestrained conformation.

There are plenty of examples of conformer generation scripts for RDKit, but
I'm struggling with the constraints piece. I see the MMFFFixedAtoms &
MMFFPositionConstraints code, but based on the code it's not obvious to me
whether it's possible to implement either as a constraint on all atoms in
my input molecule. Is there a way or is there another route I should be

Thanks for the help,

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