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. Cheers 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
