Re: [Rdkit-discuss] 2D depiction with RDKit

2008-04-24 Thread Noel O'Boyle
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

Re: [Rdkit-discuss] 2D depiction with RDKit

2008-04-24 Thread Greg Landrum
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

[Rdkit-discuss] 2D depiction with RDKit

2008-04-24 Thread Noel O'Boyle
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