On Wed, May 12, 2010 at 5:23 PM, macc_200 <[email protected]> wrote:
> Hi, > I have installed openbabel 2.2.3 on an ubuntu 10.04 machine via the apt > installer but I am having problems substructure searching an indexed > database viz: > > babel VS_Library_full.fs -ifs -s'N#Cc1c(Cl)cccc1' results.smi > ============================== > *** Open Babel Error in ReadChemObject > Difficulty opening VS_Library_full.sd > > 0 molecules converted > 1 errors 19 audit log messages > > > (note it is trying to open an sd file not an fs file) > > Searching an sd file with this smiles string works fine. Also, under > windows and openbabel 2.2.3, searching this same .fs file works OK using the > command prompt and this command. > The obvious solution here is to use windows but I need to write a shell > script to search through a lot of molecules and really need to get it > working on linux. What should I be doing here? > Have you tried recreating the index on linux. I'm not sure if these binary files are portable across platforms. Others know more about this though. > thanks, > Andy > > > > > ------------------------------------------------------------------------------ > > > _______________________________________________ > OpenBabel-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > >
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