Re: [Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-06 Thread Tim Dudgeon
Yes, I was referring to the online docs. On 06/04/18 05:19, Greg Landrum wrote: Tim: where did you see the mention of cmake 2.6? The docs that are part of the source tree have already been updated to mention that cmake 3.1 or newer is required: https://github.com/rdkit/rdkit/blob/master/Docs/

Re: [Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-05 Thread Greg Landrum
Tim: where did you see the mention of cmake 2.6? The docs that are part of the source tree have already been updated to mention that cmake 3.1 or newer is required: https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md maybe you're looking at the online docs? I don't update those for the

Re: [Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-05 Thread Greg Landrum
Yes; cmake can also come from conda or from one of the redhat-supplied developer tool sets. On Thu, 5 Apr 2018 at 17:57, Tim Dudgeon wrote: > So that means its not easy to build on a up to date centos (and maybe most > other Red Hat based) distros? > You would need to install a newer version of

Re: [Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-05 Thread Tim Dudgeon
So that means its not easy to build on a up to date centos (and maybe most other Red Hat based) distros? You would need to install a newer version of cmake from some other source e.g https://cmake.org/ ? On 05/04/18 16:52, Greg Landrum wrote: Yeah, thats another change that has been made. I w

Re: [Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-05 Thread Greg Landrum
Yeah, thats another change that has been made. I will update the docs. Thanks for pointing out the oversight -greg On Thu, 5 Apr 2018 at 17:30, Tim Dudgeon wrote: > Greg, > > Does this explain problems I'm seeing with building on Centos: > > From the current docs: > cmake. You need version 2.6

Re: [Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-05 Thread Tim Dudgeon
Greg, Does this explain problems I'm seeing with building on Centos: From the current docs: cmake. You need version 2.6 (or more recent) With a current centos7 distro after a `yum install cmake` # cmake --version cmake version 2.8.12.2 When you build from current master branch you get this er

Re: [Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-05 Thread Greg Landrum
This change has now been made. The RDKit master branch (the default one in github) has been moved to modern c++. The previous status of master is captured here: https://github.com/rdkit/rdkit/tree/legacy/master Hopefully this doesn't cause horrible problems for anyone with active forks, but I figu

Re: [Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-05 Thread Markus Sitzmann
Yes, looks good :-). And the good thing with git is (if you very uncertain about the outcome), you always can make a test run by copying the whole directory, test all things with the copy, and if it goes horribly wrong, just delete the copy. Markus On Thu, Apr 5, 2018 at 8:46 AM, Greg Landrum

Re: [Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-04 Thread Greg Landrum
Thanks for raising this Markus. It had been on my list of things to look into for a while and I had been kind of dreading it.[1] I did a bit of googling and experimentation and it looks like this approach works well: https://stackoverflow.com/questions/5956300/merging-two-very-divergent-branches-u

Re: [Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-04 Thread Markus Sitzmann
Have you tried a merge (after branching the master to something like master-test-merge and then merge modern_cxx) ? How horrible does it look? It might be quiet okay. Or do you really have a lot of changes in the current master you don't have/want to have in modern_cxx and the future master. And we

Re: [Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-04 Thread Greg Landrum
On Wed, Apr 4, 2018 at 11:27 AM, Markus Sitzmann wrote: > Hi Greg, > > > Concretely what this means in github is that the current master branch > will be renamed to legacy and the modern_cxx branch will be renamed to > master. > > I hope you are not actually just renaming it - although I am not

Re: [Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-04 Thread Markus Sitzmann
Hi Greg, > Concretely what this means in github is that the current master branch will be renamed to legacy and the modern_cxx branch will be renamed to master. I hope you are not actually just renaming it - although I am not affected personally, that might be a call for trouble because it inval

[Rdkit-discuss] Some larger-scale RDKit C++ code changes

2018-04-03 Thread Greg Landrum
NOTE: If you don't work with the RDKit at the C++ level or build the code yourself from source, you probably don't need to read this email. TL;DR: When we do the beta for the 2018.03.1 release we're going to switch the C++ backend to use modern C++ (=C++11). For people who can't switch to use that