On 10/03/2013 12:45, Chris Swain wrote: > I'm moving to use obabel rather than babel and I'm having a few problems > working out the syntax > > obabel /Users/swain/obsmiles.smiles -osmi -s "c1ccccc1" -xt > > Gives a list of 907 molecule names > > I've created the fastsearch index > > obabel /Users/swain/obsmiles.smiles -ofs > > this created /Users/swain/obsmiles.fs as expected. > > I then tried > > obabel /Users/swain/obsmiles.fs -ifs -s "c1ccccc1" -osmi > 907 candidates from fingerprint search phase > OC1C2NC(C1O)CC(C2)(F)FF)001377cc1c1371O 001376 > 1 molecule converted > > Any help appreciated.
I don't see anything wrong with the syntax. (The -ifs is actually not needed.) Something similar works ok for me on Windows with both v2.3.2 and trunk. You could try obabel /Users/swain/obsmiles.fs -osmi which should give info on the .fs index, in case it hasn't been made properly. Otherwise I'm stumped. Chris ------------------------------------------------------------------------------ Symantec Endpoint Protection 12 positioned as A LEADER in The Forrester Wave(TM): Endpoint Security, Q1 2013 and "remains a good choice" in the endpoint security space. For insight on selecting the right partner to tackle endpoint security challenges, access the full report. http://p.sf.net/sfu/symantec-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
