Re: [Rdkit-discuss] A couple of questions about CoordGen in RDKit

Nicola, Thanks for the example, I can definitely see the improvement in the diagram from the template. Is it mainly then these complicated bridged ring systems that use the templates? I do like the diagrams from Coordgen very much, even when it doesn't use a template. How difficult will it be

Re: [Rdkit-discuss] A couple of questions about CoordGen in RDKit

Hi Jason, That's a great question. I can also confirm that it seems that setting the parameter file location to a bogus value seems to have no effect. @Nic: can you help us out here? I figure you can probably answer the question quicker than I can dig through the code. :-) -greg On Thu, May

Re: [Rdkit-discuss] A couple of questions about CoordGen in RDKit

Hi, the core of the coordgen method is based on this paper https://pubs.acs.org/doi/abs/10.1021/ci050550m > On 2 Jun 2018, at 15:59, Greg Landrum wrote: > > Hi Jason, > > On Sat, Jun 2, 2018 at 3:41 PM Jason Biggs

Re: [Rdkit-discuss] A couple of questions about CoordGen in RDKit

Hello, yes, I don’t think we check for the existence of the directory (I got rid of that code when we released cause it was using a proprietary lib and never replaced it). It’s surprising that you get the same results though. here’s the smiles I use (or you can use any molecule in

Re: [Rdkit-discuss] A couple of questions about CoordGen in RDKit

Hi Jason, On Sat, Jun 2, 2018 at 3:41 PM Jason Biggs wrote: > > This would be a question for both Greg and Nicola: What would be good > words to describe the layout methods used by coordgen vs rdkit? I want to > have an option for the user, Molecule[ , DiagramLayout -> > "MethodName"], but