From: Rajarshi G. <rg...@in...> - 2006-08-26 22:08:14
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On Sat, 2006-08-26 at 16:58 +0100, Chris Morley wrote: > Rajarshi Guha wrote: > > Hi, I have some code that will read in an SDF. Is there a way for me to > > generate a SMILES version of the molecule, such that I get it in a > > string, rather than outputting to a file? > > Perhaps OBConversion::WriteString()is what you need. The function was > introduced to facilitate the porting to Python and Perl, so I guess > works with them as well as with C++. Thanks for the pointer ------------------------------------------------------------------- Rajarshi Guha <rg...@in...> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- All great ideas are controversial, or have been at one time. |