Re: [Rdkit-discuss] Question about WedgeMolBonds

(or by means of an optional argument :-) ) -P. Sent from a cell phone. Please forgive brvty and m1St@kes. On Feb 26, 2017 00:36, "Greg Landrum" wrote: > > > On Sat, Feb 25, 2017 at 7:23 PM, John Mayfield < > john.wilkinson...@gmail.com> wrote: > >> Is there

Re: [Rdkit-discuss] Question about WedgeMolBonds

> > Is there something that the compute2DCoords() is doing that makes it a > dependency for WedgeMolBonds() Yes, calculating 2D coordinates. Look at these two molecules, they are the same but the atoms have been positioned differently in 2D and hence the wedging needs to be different. Therefore

[Rdkit-discuss] Question about WedgeMolBonds

Hi, I am using WedgeMolBonds() to label converted 3D->2D conformations, roughly: // ... read in 3D mol assignChiralTypesFrom3D(mol); assignStereochemistry(mol,true,true); WedgeMolBonds(mol,()); compute2DCoords(...) However, this does not produce an accurate result. In order to "fix"