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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