Hi, The closest I can find is the following:
obabel file.sdf -O out.smi --title "" --append name MW That is under the presumption that the SDF fields are named name and MW, and that the title of the compound doesn't contain the name (in which case the options only would be --append MW). The problem is that the result is not tab delimited, but instead has the format SMILES[tab]name[SPACE]MW, but if your names doesn't contain spaces it can easily be fixed upon import. To create a truly tab-delimited file I think you need to resort to using pybel. Kind regards, Fredrik 18 okt 2011 kl. 16:35 skrev Paul Jones: > Hi, > > I have an SDF file that has the chemical structure (in MOL), MW and > name. Is it possible to use Openbabel to generate a tabe delimited txt > file with the Smiles string followed by the Name and MW? The ultimate > goal is to put the data in to Excel. > > Thanks > > paul > > ------------------------------------------------------------------------------ > All the data continuously generated in your IT infrastructure contains a > definitive record of customers, application performance, security > threats, fraudulent activity and more. Splunk takes this data and makes > sense of it. Business sense. IT sense. Common sense. > http://p.sf.net/sfu/splunk-d2d-oct > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity and more. Splunk takes this data and makes sense of it. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2d-oct _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
