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
