On 24/04/2008, Greg Landrum wrote:
> Hi Noel,
>
>
> On Thu, Apr 24, 2008 at 12:03 PM, Noel O'Boyle wrote:
> > I'm a bit confused by how RDKit calculates the 2D coordinates. I use
> > AllChem.Compute2DCoords(mol, clearConfs = False) to calculate the 2D
> > coordinates.
> >
> > Given an SD
Hi Noel,
On Thu, Apr 24, 2008 at 12:03 PM, Noel O'Boyle wrote:
> I'm a bit confused by how RDKit calculates the 2D coordinates. I use
> AllChem.Compute2DCoords(mol, clearConfs = False) to calculate the 2D
> coordinates.
>
> Given an SD file containing a 2D depiction, RDKit appears to use those
I'm a bit confused by how RDKit calculates the 2D coordinates. I use
AllChem.Compute2DCoords(mol, clearConfs = False) to calculate the 2D
coordinates.
Given an SD file containing a 2D depiction, RDKit appears to use those
coordinates rather than generating its own. Can you confirm that this
is the
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