Hi Thomas,
On Fri, Mar 3, 2017 at 12:22 AM, Thomas Evangelidis
wrote:
>
> Just a quick question. I start from correct geometries (generated with
> ligprep) and I superpose many molecules on a reference ligand. The overlap
> is very good but sometimes the aromatic rings are not planar due to the
Hi,
Just a quick question. I start from correct geometries (generated with
ligprep) and I superpose many molecules on a reference ligand. The overlap
is very good but sometimes the aromatic rings are not planar due to the
restraints. How can I check automatically in batch mode that the atoms in
th
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