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

2016-09-24 Thread Peter S. Shenkin
Hi, I read your posting on Medium, and would be curious to hear which of the many language features in c++11/14 you find most appealing. Is it that you hope to rewrite things using these features, or, at the other extreme, just want to make sure that the code remains compatible with new language

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

2016-09-24 Thread Dimitri Maziuk
On 2016-09-24 01:25, Greg Landrum wrote: > https://medium.com/@greg.landrum_t5/the-rdkit-and-modern-c-48206b966218?source=linkShare-d698b3fa9f7-1474698147 > > This is a big and important change and I'd love to hear whatever > feedback members of the community may have. Please comment either on

Re: [Rdkit-discuss] Getting started with C++

2016-09-24 Thread Brian Kelley
I think this is a fantastic idea. I'll even contribute and include the examples in standard dist as cmake targets to boot. This will both help people start projects but also validate the docs. Nothing worse than examples that don't compile :) Brian Kelley > On Sep 24, 2016, at 11:51

[Rdkit-discuss] Getting started with C++

2016-09-24 Thread David Cosgrove
Hi All, I'm contemplating starting a chapter in the documentation called 'Getting Started with the RDKit in C++' which would mirror the information given in the Python chapter but with examples in C++ for those of us diehards who like to program in a compiled language. As I recall, the learning

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

2016-09-24 Thread Brian Kelley
I whole heartedly agree. One thing that may help RHEL6 is that anaconda actually can install/build gcc4.8 in user space: https://anaconda.org/anaconda/gcc/. Note: it does require root to install some dependencies, but doesn't override the system gcc. While this is not a complete solution for

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

2016-09-24 Thread David Hall
I've used Red Hat's developer toolset for years on RHEL5 to be able to build stuff there using gcc 4.8 and that software has seemed to run fine when shipping to people running RHEL5 and RHEL6. I have "source /opt/rh/devtoolset-2/enable" in my bash profile and that sets all the environment

[Rdkit-discuss] The RDKit and modern C++

2016-09-24 Thread Greg Landrum
Dear all, I just did a blog post describing a proposal for some upcoming changes to the RDKit code base:https://medium.com/@greg.landrum_t5/the-rdkit-and-modern-c-48206b966218?source=linkShare-d698b3fa9f7-1474698147 This is a big and important change and I'd love to hear whatever feedback