Hi,
you can't. FPS is a new format from the chemfp project. You have to use
chemfp. There is a nice script called simsearch, that assist you with
the searching.
Kind regards,
Bjoern
> Hello,
>
> ok i think this works:
>
> ob2fps /bioinf/MuDiSAR/db/chembl/chembl_13.sdf -o chembl_13.fps
> ==============================
> *** Open Babel Warning in Expand
> Alias -N was not chemically interpreted
>
> ==============================
> *** Open Babel Warning in Expand
> Alias -N was not chemically interpreted
>
>
> cat chembl_13.fps
> #FPS1
> #num_bits=1021
> #software=OpenBabel/2.3.1
> #type=OpenBabel-FP2/1
> #source=/bioinf/MuDiSAR/db/chembl/chembl_13.sdf
> #date=2012-03-07T07:24:20
> 00260000004008a00b0006001000000c000000100000004000000080010800001800508383000003300e2538000100000102000008208000000000020000001008001c0000001880012000001a90001600b0034000003008c2080800800a20000c200020000000001000000080000000000e0104000110000072000100000100
> Record1
> 200600c2043806c04b04860a0e42430e5150049060000808812320c0022404001c0470830950883b588f2438280fd0c10102605000a0690604f28896710206100c210d0ae8101aa000a2610022c9009d00d885400490300df08808708009509e081018200048000040c00008ba5c0400100605d40a43100101ba80410a600004
> Record2
>
> But i have one question: How can i start the sim search with babel. In my
> case i do:
>
> babel /bioinf/MuDiSAR/db/chembl/chembl_13.sdf search/babelchemblresult.sdf
> -s"${smi}" -at0.85
>
> where smi is the smiles string / query
>
> with best
>
> jochen schreiber
> ------------------------------------------------------------------------------
> Virtualization & Cloud Management Using Capacity Planning
> Cloud computing makes use of virtualization - but cloud computing
> also focuses on allowing computing to be delivered as a service.
> http://www.accelacomm.com/jaw/sfnl/114/51521223/
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
--
Björn Grüning
Albert-Ludwigs-Universität Freiburg
Institute of Pharmaceutical Sciences
Pharmaceutical Bioinformatics
Hermann-Herder-Strasse 9
D-79104 Freiburg i. Br.
Tel.: +49 761 203-4872
Fax.: +49 761 203-97769
E-Mail: bjoern.gruen...@pharmazie.uni-freiburg.de
Web: http://www.pharmaceutical-bioinformatics.org/
------------------------------------------------------------------------------
Virtualization & Cloud Management Using Capacity Planning
Cloud computing makes use of virtualization - but cloud computing
also focuses on allowing computing to be delivered as a service.
http://www.accelacomm.com/jaw/sfnl/114/51521223/
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