[Rdkit-devel] The RDKit and modern C++ (finally)

[Greg L. <gre...@gm...>]

Dear all,

Now that the 2017_03 release cycle has started, I am *finally* ready to
start the modern C++ work that I've discussed before. Here's a blog post on
the topic:
https://medium.com/@greg.landrum_t5/the-rdkit-and-modern-c-48206b966218

To that end I created a new branch this morning:
https://github.com/rdkit/rdkit/tree/modern_cxx

This was created from the current status of the master branch using the
clang-modernize tools that are provided as part of the clang-tidy suite.
The results have been hand tweaked based on a review done on an earlier
version of this.

I want to maintain as much backwards compatibility as possible so this
isn't a "damn the torpedos" approach. My current target for legacy support
is that it should be possible to build the code under CentOS6 using gcc
4.8, which is provided by the Developer Toolset v2.1 distributed by CERN (
http://linux.web.cern.ch/linux/devtoolset/). This seems like a pretty
conservative choice given that CERN provides even more recent versions of
gcc in later Developer Toolsets.

There's still more testing to be done before I'm comfortable that this
really is stable and ready to go, but I've been able to do at least basic
builds and tests on Linux (Ubuntu 16.04 and Centos 6 using g++-4.8), macOS,
and Windows, so I think we're off to a good start.

As always, I'm happy to hear feedback, positive or negative, on this as
well as suggestions on better ways to proceed.

I'm really looking forward to finally getting to use (at least some of) the
new features that modern C++ brings.

Best,
-greg