On Mar 16, 2011, at 1:39 AM, 討僖哓醜 wrote:
> We develop the website with django under Windows. When I use django's
> runserver to run the site, pybel is working properly; while use
> apache+mod_wsgi to run the site, the following errors occurred:
> Traceback:
> File "D:\Python\lib\site-packages\
Hi,
I am using the
babel -ismi inputfile.smi -osdf --gen3d output_3d_sdf.sdf
Or the OBGUI with just " output 3D coodinates" checked , to generate
3d structures from a smiles string.
What is the procedure used in openbabel to generate the 3d structure
from smiles string. Does it use the UFF f
Right - but you forgot to mention the OS you are using (architecture and
version please)
On 22 March 2011 17:15, wrote:
>
> Dong Li
>
>
>
> --
> Enable your software for Intel(R) Active Management Technology to meet the
Dong Li
--
Enable your software for Intel(R) Active Management Technology to meet the
growing manageability and security demands of your customers. Businesses
are taking advantage of Intel(R) vPro (TM) technology - will
Noel,
Thank you. I'm getting the following error though:
TypeError in method 'toSetData', argument 1 of type
'OpenBabel::OBGenericData *'
Does it mean that the argument should not be an object returned by
GetData()? What should it be then?
Best regards,
Igor
On Tue, 2011-03-22 at 05:26 -0400,
On Mar 19, 2011, at 3:09 PM, nms_uk wrote:
> What about when it says they have different double bond stereochemistry?
Double bond stereochemistry refers to cis vs. trans (or E vs. Z) isomers around
a double bond.
Hope that helps,
-Geoff
-
You need to cast it to the specific subclass first. Try calling
$newad = toSetData($ad)
and then
if ($newad && $newad->GetAlias() eq "Xx")
- Noel
On 21 March 2011 15:06, Igor Filippov [Contr] wrote:
> Dear Colleagues,
>
> I need to implement in Perl a procedure which is C++ looks like the
> foll
What about when it says they have different double bond stereochemistry?
Thanks
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