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 ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
