Re: [Rdkit-discuss] RDKit Linux install error

Hi Greg, Attached is the cmake output file. Many thanks. Best, Hong On Thu, Nov 26, 2015 at 12:21 AM, Greg Landrum wrote: > Hi Hong, > > I appreciate that you are trying to make the bug report compact and > minimal, but in this case more information is really required

Re: [Rdkit-discuss] RDKit Linux install error

Hi Hong, That looks like some kind of log file and might be useful later. The information I was hoping for was what is printed in the console when you run cmake. For example, this is the beginning of what I see when I run cmake in a newly created build directory: ~/RDKit_git/build/foo > cmake ../

Re: [Rdkit-discuss] RDKit Linux install error

Hi Hong, if /usr/local/src/RDKit_2015_03_1 is the top directory of the RDKit distribution then I think you should probably move your build one directory up and run cmake from inside /usr/local/src/RDKit_2015_03_1/build/ (instead of /usr/local/src/RDKit_2015_03_1/rdkit/build/). Best, Riccardo

Re: [Rdkit-discuss] RDKit Linux install error

Hi Greg, Sorry for the misunderstanding. Here is what was shown when I ran cmake. Thanks, Hong On Thu, Nov 26, 2015 at 8:40 AM, Greg Landrum wrote: > Hi Hong, > > That looks like some kind of log file and might be useful later. The > information I was hoping for was

Re: [Rdkit-discuss] RDKit Linux install error

Hi Riccardo, Thanks for your reply. I tried what you suggested. But I got the following error: "CMake Error: The source directory "/usr/local/src" does not appear to contain CMakeLists.txt." Best, Hong On Thu, Nov 26, 2015 at 8:49 AM, Riccardo Vianello < riccardo.viane...@gmail.com> wrote: >

Re: [Rdkit-discuss] RDKit Linux install error

Hi Hong, I believe that Riccardo has hit the nail exactly on the head, but that you are still either executing the cmake command from the wrong directory or executing the wrong cmake command. You need to create a directory /usr/local/src/RDKit_2015_03_1/build, cd into that directory, and run

Re: [Rdkit-discuss] RDKit Linux install error

Hi Greg, That is what I did: mkdir build (under /usr/local/src/RDKit_2015_03_1/) cd build cmake .. But I got the error message ""CMake Error: The source directory "/usr/local/src" does not appear to contain CMakeLists.txt." I also followed the instructions in RDKit install documentation for

Re: [Rdkit-discuss] RDKit Linux install error

On Thu, Nov 26, 2015 at 4:29 PM, Hong Wang wrote: > > That is what I did: > mkdir build (under /usr/local/src/RDKit_2015_03_1/) > cd build > cmake .. > > But I got the error message ""CMake Error: The source directory > "/usr/local/src" does not appear to contain

Re: [Rdkit-discuss] RDKit Linux install error

Hi Greg, Thanks for your reply. After the first pwd, it showed "/usr/local/src/RDKit_2015_03_1/build" After cmake .., I got that error. After the second pwd, it also showed "/usr/local/src/RDKit_2015_03_1/build". Thanks, Hong On Thu, Nov 26, 2015 at 10:31 AM, Greg Landrum

[Rdkit-discuss] New conformer generator: ETKDG

Dear RDKitters, Since the release 2015.09.1, a new conformer generator method is available in the RDKit, termed ETKDG. The paper describing the method and its performance is published since last week: http://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00654 To use the method, two flags have to be

Re: [Rdkit-discuss] New problem compiling RDKit on Windows

On Fri, Nov 27, 2015 at 8:34 AM, James Davidson wrote: > > Hi Greg, > > > That looks like a leftover from a source-control conflict. I can't find > it in github: > > https://github.com/rdkit/rdkit/blob/master/Code/RDBoost/Wrap.h#L133 > > > > Could it be that you are

Re: [Rdkit-discuss] New problem compiling RDKit on Windows

That looks like a leftover from a source-control conflict. I can't find it in github: https://github.com/rdkit/rdkit/blob/master/Code/RDBoost/Wrap.h#L133 Could it be that you are pulling from github and that you had local modifications to the file that lead to a conflict?