Thank you Tim, works fine now.
Best regards,
Dmitry.
On 09/24/2010 04:58 PM, Tim Vandermeersch wrote:
> 2010/9/24 Dmitry Osolodkin :
>> On 09/24/2010 04:08 PM, Tim Vandermeersch wrote:
> babel --canonical somefile.mol2 somefile_can.mol2
It doesn't work. Atom order remains the same a
2010/9/24 Dmitry Osolodkin :
> On 09/24/2010 04:08 PM, Tim Vandermeersch wrote:
babel --canonical somefile.mol2 somefile_can.mol2
>>>
>>> It doesn't work. Atom order remains the same as in input files. Using
>>> the latest development version or stable 2.2.3 -- no difference.
>>
>> Make sure t
On 09/24/2010 04:08 PM, Tim Vandermeersch wrote:
>>> babel --canonical somefile.mol2 somefile_can.mol2
>>
>> It doesn't work. Atom order remains the same as in input files. Using
>> the latest development version or stable 2.2.3 -- no difference.
>
> Make sure to run make install or use ./bin/babe
2010/9/24 Dmitry Osolodkin :
> Hi Tim,
>
> On 09/24/2010 02:20 PM, Tim Vandermeersch wrote:
>> If you are willing to try the development version, you can
>> canonicalize the atom order for any format using:
>>
>> babel --canonical somefile.mol2 somefile_can.mol2
>
> It doesn't work. Atom order rema
Hi Tim,
On 09/24/2010 02:20 PM, Tim Vandermeersch wrote:
> If you are willing to try the development version, you can
> canonicalize the atom order for any format using:
>
> babel --canonical somefile.mol2 somefile_can.mol2
It doesn't work. Atom order remains the same as in input files. Using
th
Hi,
2010/9/23 Dmitry Osolodkin :
> Hello OpenBabel developers and users,
>
> probably you could help me with a simple problem. I have two molecules
> (attached) to compute all-atom RMSD between them; they are same at all
> except the position in the space (docking result and a cocrystal
> structur
