See http://openbabel.org/wiki/--append , which says that the first character in the parameter of append is used as a delimiter between the entries. However getting this to work with a tab seems a bit problematical although this is platform dependent. Excel will also work with delimiters other than tab.
Chris On 19/10/2011 10:18, Fredrik Wallner wrote: > 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 > ------------------------------------------------------------------------------ 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
