Re: [Rdkit-discuss] Question regarding 3D pharmacophores

2017-10-31 Thread Andy Jennings
Greg, Once again - many thanks. I admit to making my solution way harder, 'cos I'm an idiot: I was deleting all conformers but the one I needed. Your solution is much more elegant (and safer!). This now works flawlessly for me. Best, Andy On Tue, Oct 31, 2017 at 2:06 AM, Greg Landrum

Re: [Rdkit-discuss] Question regarding 3D pharmacophores

2017-10-31 Thread Greg Landrum
On Mon, Oct 30, 2017 at 10:14 PM, Andy Jennings wrote: > > Next question on this topic, as I can't find it from digging into various > sources. > > The solution you pointed me to works very well. I'm now expanding it to > compare the 'color' between two conformations