Why don't you try it yourself first? It's pretty much the same in
Python - see the docs.
- Noel
On 26 April 2013 05:47, Jean-Marc Nuzillard <jm.nuzill...@univ-reims.fr> wrote:
> Le 25/04/2013 18:03, Chris Morley a écrit :
>> On 24/04/2013 12:40, Jean-Marc Nuzillard wrote:
>>> Dear All,
>>>
>>> I am presently attempting to read an SD file with Alias data at the end
>>> of molecule description
>>> such as
>>> ...
>>> A 5
>>> H1A
>>> A 6
>>> H1B
>>> A 7
>>> H1C
>>> ...
>>> that causes the printing of warning messages such as:
>>> Alias H1A was not chemically interpreted
>>>
>>> I use OpenBabel 2.3.2 on Windows through the python bindings.
>>>
>>> Such a behavior was reported about one year ago in the openbabel-discuss
>>> mailing list.
>>> Is the alias information ignored for true, or is there a way to retrieve the
>>> link between atom indexes and the corresponding aliases?
>> The alias info is still there (in an OBGenericData object attached to
>> the OBAtom). Here is some C++ code to retrieve it, taken from mdlformat.cpp.
>>
>> if(atom->HasData(AliasDataType))
>> {
>> AliasData* ad = static_cast<AliasData*>(atom->GetData(AliasDataType));
>> string alias = ad->GetAlias();
>> }
>
> Many thanks !
>
> has someone an idea about a way to do it in a python script ?
>
> All the best,
>
> Jean-Marc
>
>>
>> I'm not sufficiently familiar with the python bindings to know if this
>> will translate well.
>>
>> Chris
>>
>>
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>
>
> --
> Jean-Marc Nuzillard
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>
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