Re: [Rdkit-discuss] forcing better depictions for macrocycles

Thanks to Greg for the feedback. One more follow-up question: it seems that *Compute2DCoords()* offers an argument *coordMap* which is a dictionary of the format {int: rdkit.Geometry.rdGeometry.Point2D}, where int is an atom index. It seems like this is a way to fix certain atoms in a predefined

Re: [Rdkit-discuss] forcing better depictions for macrocycles

To answer a question from the notebook: the best way I can think of at the moment to match a 14 ring with SMARTS is: ring14smarts = '*@1 '+ '@*'*12 + '@*@1' The "@"s are the most compact way to express the bond queries. If you leave them out then the query will only match single or aromatic

Re: [Rdkit-discuss] forcing better depictions for macrocycles

Hi Curt, On Tue, Apr 4, 2017 at 12:03 PM, Curt Fischer wrote: > > RDKit's default 2D-depictions of macrocycles are very "round". I found > some slides > > from > John