Re: [Rdkit-devel] RDKit 2018.03.1 Build and Installation

2018-05-22 Thread Greg Landrum
You should be able to use Python 2.7 as well, but I do strongly recommend Python 3 if you can possibly use it. -greg On Tue, May 22, 2018 at 2:01 PM alb greg wrote: > Hi Greg, > > I'd like to know one thing : is it mandatory to use python 3 to install > RDKit (as in

Re: [Rdkit-devel] RDKit 2018.03.1 Build and Installation

2018-05-22 Thread alb greg
Hi Greg, I'd like to know one thing : is it mandatory to use python 3 to install RDKit (as in your dockerfile) or is there a similar process in python 2.7 ? BR 2018-05-17 19:20 GMT+02:00 alb greg : > Thanks, Greg! > > Installation is okay now but ctest ends with

Re: [Rdkit-devel] RDKit 2018.03.1 Build and Installation

2018-05-17 Thread alb greg
Thanks, Greg! Installation is okay now but ctest ends with these 2 failed : 118 - pyGraphMolWrap (Failed) 136 - pythonTestDirChem (Failed) Any idea? 2018-05-16 15:08 GMT+02:00 Greg Landrum : > Yeah, the dockerfile that I pointed you to installs the ubuntu

Re: [Rdkit-devel] RDKit 2018.03.1 Build and Installation

2018-05-16 Thread Greg Landrum
Yeah, the dockerfile that I pointed you to installs the ubuntu version of boost. That is what ends up being used to build the RDKit. You have a copy of boost 1.67 installed; this is too new for the version of cmake you have (and has additional problems anyway); the system boost solves this

Re: [Rdkit-devel] RDKit 2018.03.1 Build and Installation

2018-05-16 Thread alb greg
The system boost? You're talking about libboost? 2018-05-16 14:54 GMT+02:00 Greg Landrum : > cmake is finding boost v1.67, not the system boost. > > > On Wed, May 16, 2018 at 2:34 PM alb greg > wrote: > >> Ubuntu 16.04 >> >> *CmakeMessages :*

Re: [Rdkit-devel] RDKit 2018.03.1 Build and Installation

2018-05-16 Thread Greg Landrum
cmake is finding boost v1.67, not the system boost. On Wed, May 16, 2018 at 2:34 PM alb greg wrote: > Ubuntu 16.04 > > *CmakeMessages :* > > -- The C compiler identification is GNU 5.4.0 > -- The CXX compiler identification is GNU 5.4.0 > -- Check for working C

Re: [Rdkit-devel] RDKit 2018.03.1 Build and Installation

2018-05-16 Thread Greg Landrum
On Wed, May 16, 2018 at 12:53 PM alb greg wrote: > I followed the instructions in this dockerfile but it failed with an error > 2 during "make -j3 .. install" command. > > In order to be able to help I need a bit more information than that. What was the error you

Re: [Rdkit-devel] RDKit 2018.03.1 Build and Installation

2018-05-16 Thread alb greg
I followed the instructions in this dockerfile but it failed with an error 2 during "make -j3 .. install" command. 2018-05-07 4:47 GMT+02:00 Greg Landrum : > For what it's worth: > I put together a Dockerfile to demonstrate how to build the RDKit under > Ubuntu 16.04

Re: [Rdkit-devel] RDKit 2018.03.1 Build and Installation

2018-05-16 Thread alb greg
Thanks for your help Andrew! My cmake is in version 3.5.1 2018-05-03 19:09 GMT+02:00 Andrew Dalke : > On May 3, 2018, at 18:44, alb greg wrote: > > I installed cmake, python-dev, libsqlite3-dev, NumPy and Boost as > required. > > > > I

Re: [Rdkit-devel] RDKit 2018.03.1 Build and Installation

2018-05-06 Thread Greg Landrum
For what it's worth: I put together a Dockerfile to demonstrate how to build the RDKit under Ubuntu 16.04 here: https://github.com/rdkit/rdkit_containers/blob/master/docker/ubuntu_xenial/Dockerfile Aside from the RDkit itself, this uses only software that is part of the Ubuntu distribution

Re: [Rdkit-devel] RDKit 2018.03.1 Build and Installation

2018-05-03 Thread Greg Landrum
This is indeed almost certainly due to the version of boost being “too new” for the version of cmake. I took advantage of a new cmake feature without fully thinking through the consequences of how picky cmake is about it. I’m going to revert this change to the build system before the 2018.03.2

Re: [Rdkit-devel] RDKit 2018.03.1 Build and Installation

2018-05-03 Thread Andrew Dalke
On May 3, 2018, at 18:44, alb greg wrote: > I installed cmake, python-dev, libsqlite3-dev, NumPy and Boost as required. > > I tried to specify options like boost and python directories but it didn't > solve anything. > CMake Error at