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?
thanks,
Andy
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