Welcome to path-based fingerprints. It is supposed to approximate graph-edit distance, but here a single substitution leads to a large change.
Anyhoo, just use -xs to see what each bit corresponds to and all becomes clear (see the docs for more info): C:\Users\noel>obabel -:Clc1ccccc1 -:Fc1ccccc1 -ofpt -xs > 0 6 5 6 <81> 0 6 5 6 5 6 <905> 0 6 5 6 5 6 5 6 <347> 0 6 5 6 5 6 5 6 5 6 <710> 0 6 5 6 5 6 5 6 5 6 5 6 <655> 0 17 <17> 0 17 1 6 <328> 0 17 1 6 5 6 <651> 0 17 1 6 5 6 5 6 <633> 0 17 1 6 5 6 5 6 5 6 <1007> 0 17 1 6 5 6 5 6 5 6 5 6 <610> 0 17 1 6 5 6 5 6 5 6 5 6 5 6 <237> 5 6 5 6 5 6 5 6 5 6 5 6 <715> > 0 6 5 6 <81> 0 6 5 6 5 6 <905> 0 6 5 6 5 6 5 6 <347> 0 6 5 6 5 6 5 6 5 6 <710> 0 6 5 6 5 6 5 6 5 6 5 6 <655> 0 9 <9> 0 9 1 6 <948> 0 9 1 6 5 6 <588> 0 9 1 6 5 6 5 6 <921> 0 9 1 6 5 6 5 6 5 6 <128> 0 9 1 6 5 6 5 6 5 6 5 6 <836> 0 9 1 6 5 6 5 6 5 6 5 6 5 6 <79> 5 6 5 6 5 6 5 6 5 6 5 6 <715> 2 molecules converted Only 6 bits in common. Tanimoto = 6 / (13 +13 - 6) = 0.3 - Noel On 3 June 2013 08:36, Luisa Pugliese <luisa.pugli...@safan-bioinformatics.it> wrote: > Hello everybody, > recently I computed the Tanimoto between Clc1ccccc1 and Fc1ccccc1 with > openbabel by -ofpt and I was very surprised to see 0.3 as result. > Do you know if what I got is correct or what should I exactly do in > order to get the correct tanimoto between these two fragments? > Thank you to everybody > Luisa Pugliese > > -- > Luisa Pugliese, Ph.D. > luisa.pugli...@safan-bioinformatics.it > S.A.F.AN. BIOINFORMATICS > via Fulvio Croce 23/B > 10136 Torino -Italy > www.safan-bioinformatics.it > tel/fax +390112767365 > cell. 333-6130644 > > > ------------------------------------------------------------------------------ > How ServiceNow helps IT people transform IT departments: > 1. A cloud service to automate IT design, transition and operations > 2. Dashboards that offer high-level views of enterprise services > 3. A single system of record for all IT processes > http://p.sf.net/sfu/servicenow-d2d-j > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ How ServiceNow helps IT people transform IT departments: 1. A cloud service to automate IT design, transition and operations 2. Dashboards that offer high-level views of enterprise services 3. A single system of record for all IT processes http://p.sf.net/sfu/servicenow-d2d-j _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
