Re: [Open Babel] Problem with Pybel installation for Anaconda

[Richard M. R. <rma...@gm...>]

Hi Noel, Maciek,

Thank you very much for your quick and helpful response!

Best regards,

Richard

On Sat, Oct 15, 2016 at 9:00 AM, Maciek Wójcikowski <ma...@wo...>
wrote:

> Hi,
>
> Indeed for some reason InCHI is not built on windows. I'll have to fix it,
> stay tuned for updates.
>
> ----
> Pozdrawiam,  |  Best regards,
> Maciek Wójcikowski
> ma...@wo...
>
> 2016-10-15 9:30 GMT+02:00 Noel O'Boyle <bao...@gm...>:
>
>> I can't comment on the anaconda parts, but maybe Maciek can...
>>
>> Regarding pip, apologies, we're in the middle of releasing OB 2.4.1 and I
>> haven't yet updated the "pip install" parts which need to be in synch with
>> the OB install. Give me until Monday and it should be fine.
>>
>> Regarding uninstall, pip is lying. I guess it's a pip bug, but it doesn't
>> uninstall when the pip package is a wheel. If you go to your site-packages
>> directory you will see several openbabel files - I don't know if this is
>> the problem though.
>>
>> - Noel
>>
>>
>> On 14 Oct 2016 8:41 p.m., "Richard Marchese Robinson" <
>> rma...@gm...> wrote:
>>
>>> Hi,
>>>
>>> I've been encountering difficulties getting Pybel to install for
>>> Anaconda.
>>>
>>> I would be grateful for any assistance you have time to provide.
>>>
>>> I managed to install Pybel via the following command:
>>> conda install -c openbabel openbabel=2.4.1
>>> [based on https://anaconda.org/openbabel/openbabel]
>>>
>>> However, it seems 'inchi' is not a recognised format, as shown below,
>>> even though - when working with Pybel version 1.8 with Python 2.7.5
>>> (vanilla Python installation) - the following sequence of commands worked
>>> without error.
>>>
>>> ========================================
>>> Python 2.7.12 |Anaconda 4.0.0 (32-bit)| (default, Jun 29 2016, 11:42:13)
>>> [MSC v.1500 32 bit (Intel)] on win32
>>> Type "help", "copyright", "credits" or "license" for more information.
>>> Anaconda is brought to you by Continuum Analytics.
>>> Please check out: http://continuum.io/thanks and https://anaconda.org
>>> >>> import pybel
>>> >>> mol = pybel.readstring('smi','c1ccccc1')
>>> >>> mol.write('inchi')
>>> Traceback (most recent call last):
>>>   File "<stdin>", line 1, in <module>
>>>   File "C:\Anaconda2\lib\site-packages\pybel.py", line 527, in write
>>>     format)
>>> ValueError: inchi is not a recognised Open Babel format
>>> =========================================
>>>
>>> Please note that I did previously try getting Pybel via the PyPi
>>> openbabel package [pip install openbabel], for which import pybel failed
>>> with the message ["ImportError: DLL load failed: The specified procedure
>>> could not be found."]. I do hope I have not created a mess. However, as
>>> "pip uninstall openbabel" reported "Cannot uninstall requirement openbabel,
>>> not installed", I believe the old PyPi installation was cleared up?
>>>
>>>
>>> Best regards,
>>>
>>> Richard
>>>
>>>
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>