Re: [Rdkit-devel] New MolDrawing.h

2012-08-14 Thread David Cosgrove
ssage in a sensible manner! Cheers, Dave On Tue, Aug 14, 2012 at 5:01 AM, Greg Landrum wrote: > Hi Dave, > > On Tue, Aug 7, 2012 at 11:32 AM, David Cosgrove > wrote: > > > > As discussed with Greg, I've tweaked > > $RDBASE/Code/Demos/RDKit/Draw/MolDrawing.h so

[Rdkit-devel] 2D Mol Draw classes

2014-07-30 Thread David Cosgrove
Hi All, As promised, here are my new classes for 2D molecule drawing, along with a Qt application showing their use. There's a Word document in the tarball giving a brief description of why I wrote them and what they do. That was mostly something to attach to our publication approvals systsem wh

Re: [Rdkit-devel] The RDKit and modern C++

2015-05-12 Thread David Cosgrove
Hi Greg et al, You can increment by one the number of large organisations still not fully converted to RH6! It's a real pain for me as a developer. I have been unable to build the latest few releases of Qt 5 on a RH6 machine with the system g++4.4, for example. However, my experience developing

[Rdkit-devel] RDKit Python wrappers

2016-12-01 Thread David Cosgrove
Hi All, Having failed miserably to understand boost::python last week when trying to add some new functions, I am wondering if there's a technical reason to prefer it over swig? Given there are swig wrappings for java and c#, it feels logical to do the python wrapping that way as well. It would r

Re: [Rdkit-devel] RDKit Python wrappers

2016-12-01 Thread David Cosgrove
Ok, I'm convinced. I assumed there was probably a good reason, but sometimes it's worth asking the question just in case. I'm not anti boost, but, as with many of their libraries I have looked at, I found the documentation impenetrable at first reading. I will persevere. Cheers, Dave On Thu, 1 De