Dear Jochen, On Sat, Mar 3, 2012 at 7:33 PM, Jochen Schreiber <[email protected]> wrote: > Hello guys, > > is there a way to do an similarity search on multiple sd files with rdkit?
There are a couple of options for doing a similarity search on an SD file. The "DbCLI" tools are part of the RDKit distribution: http://code.google.com/p/rdkit/wiki/UsingTheDbCLI If you have large files and are concerned about search speed, I would recommend using Andrew Dalke's chem-fingerprints tools: http://code.google.com/p/chem-fingerprints/ that has support for a few rdkit fingerprint types built in and it is also possible to generate the input files directly from the rdkit python interface. If you want to search multiple SD files at once, the easiest way is to just concatenate the files together. -greg ------------------------------------------------------------------------------ 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/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
