Re: [Open Babel] smiles from SDF

2011-10-19 Thread Fredrik Wallner
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

Re: [Open Babel] smiles from SDF

2011-10-19 Thread Chris Morley
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