When the property name contains spaces, it is necessary to replace them by underscores, so enter "Compound_ID" without the quotes into the GUI editbox labelled "Appends properties or descriptors in list to title:".
See http://openbabel.org/wiki/--append , which also shows the command-line syntax: babel infile.sdf -osmi --append "MW CAT_NO" and illustrates that more than one property or descriptor can be appended to the title. Chris Noel O'Boyle wrote: > Try "Compound ID" not "<Compound ID>. > > 2009/11/25 Kenneth R. Auerbach <[email protected]>: >> Does anyone know if it's possible to make the value of a label (property) in >> an SD file the title for that molecule in the SD file? The label (or >> property) is given in the line after <Compound ID> for each molecule in the >> SD file. I'd like to make that value (NOT the string "<Compound ID>") the >> first record for each molecule in the SD file. I'm using the Windows GUI >> version of OpenBabel and I tried entering <Compound ID> in the form next to >> both "Appends properties or descriptors in list to title:" and "Append to >> title:" but when converting the SD file it just puts the literal text string >> "<Compound ID>" as the title for each molecule in the file. >> >> >> >> The information in this e-mail is intended only for the person to whom it is >> addressed. If you believe this e-mail was sent to you in error and the e-mail >> contains patient information, please contact the Partners Compliance >> HelpLine at >> http://www.partners.org/complianceline . If the e-mail was sent to you in >> error >> but does not contain patient information, please contact the sender and >> properly >> dispose of the e-mail. ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
