Hi Bakary,
The get_spectrophore.py script works for me, but the
obspectrophores_euclidean.py script does not. I get the following message:
=====
Traceback (most recent call last):
File "obspectrophores_euclidean.py", line 21, in <module>
print(obspectrophores_euclidean(test_ligand, test_ligand)) #should
return zero
File "obspectrophores_euclidean.py", line 9, in obspectrophores_euclidean
ligand1_spectrophore = get_spectrophore(ligand1)
NameError: name 'get_spectrophore' is not defined
=====
Suggestions welcome! Thanks.
-- Rudy
On Mon, Mar 16, 2020 at 3:11 PM Bakary N'tji Diallo <diallobaka...@gmail.com>
wrote:
> Sure!
> That what the obspectrophores_euclidean.py does. It supports sdf with
> multiple compounds.
>
>
> On Mon, 16 Mar 2020 at 20:06, Rudy Richardson <rjr...@umich.edu> wrote:
>
>> Hi Bakary,
>>
>> Thanks for the scripts!
>>
>> Is there a way to expand upon the Euclidean script to calculate the
>> distance from a reference ligand spectrophore and N spectrophores from N
>> different ligands?
>>
>> -- Rudy
>>
>>
>> On Mon, Mar 16, 2020 at 1:46 PM Bakary N'tji Diallo <
>> diallobaka...@gmail.com> wrote:
>>
>>>
>>> If you working in python this should help you.
>>> I wrote these scripts when using obspectrophores. "get_spectrophore.py"
>>> will get you a compound spectrophore (tested with sdf but should work with
>>> other obabel supported format).The second one will compute their euclidean
>>> distances.
>>>
>>>
>
> --
>
> Bakary N’tji DIALLO
>
> PhD Student (Bioinformatics) <http://linkedin.com/in/bakarydiallo>, Research
> Unit in Bioinformatics (RUBi) <https://rubi.ru.ac.za/>
>
> Mail: diallobaka...@gmail.com | Skype: diallobakary4
>
> Tel: +27798233845 | +223 74 56 57 22 | +223 97 39 77 14
>
>
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