On 02/03/2012 15:23, Jochen Schreiber wrote: > Hello everybody, > > i have the completed pubchem compound sdf file on my file system an want to > to a smiliarity search on them. > > Can i execute babel with more then one input fs file or how is the way to do > the search?
Put all the molecules in one file. sdf files can just be concatenated. Alternatively, (much slower): obabel *.sdf -O allmols.sdf This file must be smaller than 2 GBytes. Make a fs index (allmols.fs) to this file: obabel allmols.sdf -ofs Do a similarity search, for instance finding the 10 molecules most similar to 1,2,3-tricyanobenzene: obabel allmols.fs -O result.sdf -s "c1ccc(C#N)c(C#N)c1C#N" -at10 Chris ------------------------------------------------------------------------------ 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
