> I went with the -xs and am currently working on the to-smarts conversion. > > First question: > > I got those lines: > 0 16 5 6 5 7 5 6 1 6 2 7 1 8 <7> > 0 16 5 6 5 7 5 6 5 6 <668> > 1 7 1 6 1 6 1 6 <544> > 1 16 1 6 1 7 1 6 1 6 1 6 <633> > 2 6 1 7 1 6 1 16 1 6 1 6 <514> > 2 6 2 6 1 16 1 6 1 7 1 6 <651> > 2 7 1 6 1 16 1 6 1 6 2 6 <428> > 5 7 5 7 5 6 5 7 5 6 5 6 <294> > 5 16 5 6 5 7 5 6 5 6 <272> > According to here > http://openbabel.org/docs/dev/FileFormats/Fingerprint_format.html, "the > first digit indicates whether the fragment is linear (0) or cyclic (1)". > What does a 5 or a 2 at the beinning mean?
I realise now I made a mistake there. The first number is the bond order of a ring bond (if it's cyclic). Bond orders are 1, 2, 3 and 5 for aromatic. obabel -:"C1CCCCC1" -ofpt -xs -xf FP2 gives (among others) 1 6 1 6 1 6 1 6 1 6 1 6 obabel -:"c1ccccc1" -ofpt -xs -xf FP2 gives 5 6 5 6 5 6 5 6 5 6 5 6 - Noel ------------------------------------------------------------------------------ BlackBerry® DevCon Americas, Oct. 18-20, San Francisco, CA http://p.sf.net/sfu/rim-devcon-copy2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
