Re: [Rdkit-discuss] UFFOptimizeMolecule Question

2011-04-04 Thread Greg Landrum
On Mon, Apr 4, 2011 at 3:17 PM, JP wrote: > Does this AllChem.UFFOptimizeMolecule(mol_h) optimize all the > conformers present in mol_h ? It just optimizes a single conformer. Since it might be interesting, here's how I answered that question: [1]>>> from rdkit import Chem [2]>>> from rdkit.Ch

[Rdkit-discuss] UFFOptimizeMolecule Question

2011-04-04 Thread JP
Does this AllChem.UFFOptimizeMolecule(mol_h) optimize all the conformers present in mol_h ? The documentation is vague: http://www.rdkit.org/Python_Docs/rdkit.Chem.AllChem-module.html#UFFOptimizeMolecule Thanks JP -- Cre