On 14/11/2012 18:43, David van der Spoel wrote:
> On 2012-11-14 17:36, Chris Morley wrote:
>> On 14/11/2012 16:02, David van der Spoel wrote:
>>> Hi,
>>>
>>> if I have an existing OBMol object, is there a simple way to get an
>>> InChi from it in C++ without rereading the file?
>>>
>>> Thanks,
>>>
http://sourceforge.net/p/openbabel/patches/59/
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
-
On 2012-11-14 17:36, Chris Morley wrote:
> On 14/11/2012 16:02, David van der Spoel wrote:
>> Hi,
>>
>> if I have an existing OBMol object, is there a simple way to get an
>> InChi from it in C++ without rereading the file?
>>
>> Thanks,
>>
>
> OBMol mol;
> ...
> OBConversion conv;
> conv.SetOutFor
On 14/11/2012 16:02, David van der Spoel wrote:
> Hi,
>
> if I have an existing OBMol object, is there a simple way to get an
> InChi from it in C++ without rereading the file?
>
> Thanks,
>
OBMol mol;
...
OBConversion conv;
conv.SetOutFormat("inchi");
std::string s = conv.WriteString(&mol);
Chri
Hi,
if I have an existing OBMol object, is there a simple way to get an
InChi from it in C++ without rereading the file?
Thanks,
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray