The following works for me:
std::stringstream ss;
SDWriter *writer = new SDWriter(&ss);
writer->setProps(propNames);
writer->write(*mol);
writer->flush();
delete mol;
delete writer;
std::string sdf=ss.str();
Igor
On Fri, 2008-08-08 at 12:05 +0100, Evgueni Kolossov wrote:
>
> Dear Greg,
>
> Can you please show how to extract text from stringstream (which in
> your case actually ostream) into string?
> ROMol *mol;
> mol = SmilesToMol(strSmile);
> ostream *ss = new stringstream();
> SDWriter *writer = new SDWriter(ss, false);
> writer->write(*mol);
>
> string strMolStructure;
> //Now we want to put MDLMol into the string. For stringstream
> ss->str() will do the job but ss is ostream....)
>
> Regards,
> Evgueni
>
>
> -----Original Message-----
> From: [email protected]
> [mailto:[email protected]] On Behalf Of Greg
> Landrum
> Sent: 05 August 2008 19:07
> To: Igor Filippov [Contr]
> Cc: [email protected]
> Subject: Re: [Rdkit-discuss] SD File output
>
>
> Dear Igor,
>
> This is a good one for the mailing list, so I'm cross-posting my
> reply.
>
> On Tue, Aug 5, 2008 at 6:47 PM, Igor Filippov [Contr]
> <[email protected]> wrote:
> >
> > Is there any way to convert a mol object into an SD file (i.e. CTAB
> > plus user-defined properties) and have the result in a string?
> > MolToMolBlock() only outputs CTAB portion without the properties.
>
> Indeed there is. You can construct an SDWriter (defined in
> $RDBASE/GraphMol/FileParsers/MolWriters.h) using a pointer to a
> stringstream, then use the SDWriter's write() method. It's probably
> safest to call the flush() method before reading your text out of the
> stringstream.
>
> An example for using this with a SmilesWriter is in the function
> testSmilesWriter2() in testMolWriter.cpp. Using an SDWriter is exactly
> equivalent.
>
> -greg
>
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--
Igor Filippov <[email protected]>
