[Open Babel] Can we just copy the compiled files to another account ?

2013-10-30 Thread Zhengyh
Greetings, I compiled openbabel with python binding and I have 3 account on a HPC cluster. So I just copy the compiled files to the other 2 account and make the environment correct. But I got the same error in the 2 account when I was running a python program imported pybel: Traceback (most

Re: [Open Babel] Can we just copy the compiled files to another account ?

2013-10-30 Thread Maciek Wójcikowski
Hi, You also have to copy the bash variables you've set. Have you done that? There is no reason it shouldn't work, unless you've configured it right. Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl 2013/10/30 Zhengyh swanboi...@gmail.com Greetings, I compiled

[Open Babel] OpenBabel 2.3.2 and OS X 10.9

2013-10-30 Thread Hans De Winter
Hi all, has anyone already has experience with compiling OpenBabel 2.3.2 under OS X 10.9 (Maverick)? I tried it (after installing the XCode and Developer tools, as well as cmake and pkg-config from Homebrew) and got the following: In file included from

Re: [Open Babel] OpenBabel 2.3.2 and OS X 10.9

2013-10-30 Thread Geoffrey Hutchison
has anyone already has experience with compiling OpenBabel 2.3.2 under OS X 10.9 (Maverick)? I’m obviously compiling “master” but my laptop uses Mavericks and there’s no problem. Are you using boost? This should be un-necessary. Can you send me the CMakeCache file from your build directory?

Re: [Open Babel] Can we just copy the compiled files to another account ?

2013-10-30 Thread Francois Berenger
On 10/30/2013 07:42 PM, Maciek Wójcikowski wrote: Hi, You also have to copy the bash variables you've set. Have you done that? There is no reason it shouldn't work, unless you've configured it right. Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl

Re: [Open Babel] OpenBabel 2.3.2 and OS X 10.9

2013-10-30 Thread Francois Berenger
On 10/30/2013 10:04 PM, Hans De Winter wrote: Hi all, has anyone already has experience with compiling OpenBabel 2.3.2 under OS X 10.9 (Maverick)? Isn't Open Babel available under homebrew for OS X? https://github.com/mxcl/homebrew I tried it (after installing the XCode and Developer

Re: [Open Babel] OpenBabel 2.3.2 and OS X 10.9

2013-10-30 Thread Francois Berenger
On 10/31/2013 09:40 AM, Francois Berenger wrote: On 10/30/2013 10:04 PM, Hans De Winter wrote: Hi all, has anyone already has experience with compiling OpenBabel 2.3.2 under OS X 10.9 (Maverick)? Isn't Open Babel available under homebrew for OS X? https://github.com/mxcl/homebrew It is!

[Open Babel] Wrong C=N bond order in imines

2013-10-30 Thread Igor Leontyev
Dear OB users, I came across a problem of converting XYZ to HIN format for imine compounds. In more detail, the double C=N bond in imine series is determined as a single bond. (As a result, atom typification for Merck force field is completely screwed up.) See the output hin-file bellow, the C=N