Thank you very much for the answer,
I put that in the source-forge patch tracker.
All the best
Joaquin
On Thu, Oct 4, 2012 at 11:11 AM, Reinis Danne wrote:
> On Wed, Oct 03, 2012 at 01:03:09PM -0700, Joaquin Peralta wrote:
> > Hello,
> >
> > I did a plugin for openbabel, and check some example
On Wed, Oct 03, 2012 at 01:03:09PM -0700, Joaquin Peralta wrote:
> Hello,
>
> I did a plugin for openbabel, and check some examples that work fine. What
> do I have to do to include this in the repositories, just submit using
> subversion? Do I have to send to someone to test the plugin?
Probably
On Thu, Oct 04, 2012 at 10:26:17AM -0300, Alessandro Nascimento wrote:
> Hi OB users,
>
>
> I am facing some problems with OBConformerSearch API (C++).
>
> I just downloaded openbabel source code from SVN, compiled using g++
> (Eigen, Zlib, Cairo were previously installed from ubuntu
> repositor
Have you tried "copy" output format?
-ocopy
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2012/10/4 Juliette Pradon
> Hello,
>
> I am using OpenBabel to split a multimol2 file into separate mol2 files
> (i.e. one mol2 file per compound). I use the following comman
Hello,
I am using OpenBabel to split a multimol2 file into separate mol2 files (i.e.
one mol2 file per compound). I use the following command:
babel my_ligands.mol2 ligandPart.mol2 -m
such that each single ligand mol2 file will be called ligandPart1.mol2,
ligandPart2.mol2, etc
The issue is th
Then I don't really know what can be the problem. It's working for me with
2.3.1. I believe Eigen is required for align to work, that might be the reason.
If you have the build directory left from when you installed it should be
possible to see if Eigen was found. Otherwise I'd try to reinstall
Hi,
Fredrik- thanks, that's working for me now.
I am using the following simple python script to run the rmsd calcs on two
conformers from two files:
import pybel
file1 = 'conf1.mol2'
file2 = 'conf2.mol2'
ref = pybel.readfile('mol2', file1).next()
tar = pybel.readfile('mol2', file2).next()
align
Open Babel 2.3.90 -- Mar 19 2012
2012/10/4 Fredrik Wallner :
> Hi,
>
> What version of Open Babel are you using?
>
> Kind regards,
> Fredrik
>
> 4 okt 2012 kl. 12:32 skrev Андрей Гончар :
>
>> Hi,
>>
>> I'm trying to execute your command, byt this is what I got:
>>
>> =
Hi,
What version of Open Babel are you using?
Kind regards,
Fredrik
4 okt 2012 kl. 12:32 skrev Андрей Гончар :
> Hi,
>
> I'm trying to execute your command, byt this is what I got:
>
> ==
> *** Open Babel Error in GetValues
> rmsd not recognized as a property or
Hi,
I'm trying to execute your command, byt this is what I got:
==
*** Open Babel Error in GetValues
rmsd not recognized as a property or a descriptor
2012/10/4 Fredrik Wallner :
> Hi,
>
> You can get the RMSD between two conformers through the command:
> obabel s
Hi,
You can get the RMSD between two conformers through the command:
obabel structure1.xxx structure2.yyy -osmi --align --append rmsd
or if they are in the same file:
obabel conformers.sdf -osmi --align --append rmsd
Kind regards,
Fredrik
2 okt 2012 kl. 17:30 skrev scott_m :
> Hi all,
>
> Does
11 matches
Mail list logo
