The fix is at Line 183 in obconversion.cpp:
- static string title(_title); //potential problems in calling code
with multiple molecules!
+ static string title; //static because returning a pointer to it
+ title =_title; //now assigned; previously initialized which caused
problems with multiple mols
I haven't committed it yet (my git setup is in a tangle at the moment).
Chris
On 16/07/2013 09:48, Noel O'Boyle wrote:
> $ grep append `/usr/bin/find . | grep .cpp`
> ....
> ./src/transform.cpp: itr = pOptions->find("append"); //Appends values of
> desc
> riptors or properties to title
> ./src/transform.cpp:"--append <list> Append properties or descriptors in list
> to
> title:\n"
>
> We're on github if you want to submit a patch for review. Better be
> quick though before Chris fixes it! :-)
>
> - Noel
>
>
> On 15 July 2013 22:27, Jeff Janes <jeff.ja...@gmail.com> wrote:
>> I have an sdf file which has a property that is sometimes multiple lines.
>>
>> When I try to output that property in the title, something very
>> strange happens. The title for the first molecule with a multi-lined
>> property gets memorized, and then that title gets output for all
>> subsequent molecules which also have a multi-lined property.
>>
>> I don't know what should happen with multiple line properties, but
>> surely it is not this. :)
>>
>> The attempted behavior of joining the lines with a space seems like a
>> reasonable behavior, but then it should do that for every molecule,
>> not replace the title of subsequent molecules with the title of the
>> first afflicted molecule.
>>
>>
>> I've constructed a sdf file, attached, to demonstrate this.
>>
>> obabel -isdf obabel_test.sdf -ocan --append ' foo1 foo2'
>> C 1 A
>> CC 2 B B
>> CCC 3 C
>> CCCC 2 B B
>> CCCCC 5 E
>> CCCCCC 6 F
>>
>> The title for butane should be "4 D D", not "2 B B"
>>
>> This is version 2.3.2.
>>
>> Any idea what is going on? If I want to dig into the source code
>> myself, where should I start?
>>
>> Cheers,
>>
>> Jeff
>>
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