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 Mayfield that come from a 2016

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 bonds.

[Rdkit-discuss] ChEMBL technical internships

Hi, Most of you know ChEMBL DB so if you want to make this resource even better, please share information about our technical internships: http://chembl.blogspot.co.uk/2017/04/technical-internships-at-chembl.html Cheers, Michał --

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 p

[Rdkit-discuss] Trouble with conda build in Docker

Hi (Riccardo). I have trouble with the conda build in Docker (I just updated to the most recent version which triggered the new build) - below is the error trace. I took the original Docker file and just edited out all non-Python35 builds - so it does only the Python35 builds and ends somewhere wh

Re: [Rdkit-discuss] Trouble with conda build in Docker

Hi Markus, On Thu, Apr 6, 2017 at 12:03 AM, Markus Sitzmann wrote: > Hi (Riccardo). > > I have trouble with the conda build in Docker (I just updated to the most > recent version which triggered the new build) - below is the error trace. I > took the original Docker file and just edited out all