On 28/09/2010 23:34, Phil Evans wrote: > Hello, > > I have a SD file which contains 244 000 entries. When I attempt to > build a Fast Search index with > > babel infile.sdf outfile.fs ---errorlevel 4 > > I get 9 audit messages, and then > > It took 7.5 minutes > 104444 molecules converted > 9 audit log messages
Error message logging is turned off during indexing, so there is no useful information there. > > How can I determine: > -which SD is causing the problem? > -what might be the cause? This might give some information:: babel infile.sdf -osdf -f 104443 -l 104446 > > Or, alternatively, can I concatenate a bunch of small .fs files > together (in an attempt to try to find the problem file by isolating > it)? It is possible to build fs indexes to only some of the molecules in the datafile, by using --filter, -f and -l options during the preparation of the index. > > Last, is a .fs file portable across OSes? No. This is a job for the future, possibly using FPB format http://code.google.com/p/chem-fingerprints/ > > Thanks much, very much appreciate OpenBabel. Chris ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
