Re: [Rdkit-discuss] Question about WedgeMolBonds

2017-02-26 Thread Peter S. Shenkin
(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 something that the compute2DCoord

Re: [Rdkit-discuss] Question about WedgeMolBonds

2017-02-25 Thread Greg Landrum
On Sat, Feb 25, 2017 at 7:23 PM, John Mayfield wrote: > 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 i

Re: [Rdkit-discuss] Question about WedgeMolBonds

2017-02-25 Thread John Mayfield
> > 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 y