Great after a few attempts I see what my problem was:- If I try the sort of construction used for other babel commands
ChrisMacbookPro:~ swain$ /usr/local/bin/obminimize -ff -ff Ghemical -cg -n 2500 -c 1.0E-5 -cut -rvdw6.0 -rele 10.0 -pf 10 '/Users/swain/Desktop/output.sdf' -osdf '/Users/swain/Desktop/obmin2' /usr/local/bin/obminimize: cannot read input/output format! ChrisMacbookPro:~ swain$ or ChrisMacbookPro:~ swain$ /usr/local/bin/obminimize -ff -ff Ghemical -cg -n 2500 -c 1.0E-5 -cut -rvdw6.0 -rele 10.0 -pf 10 -isdf '/Users/swain/Desktop/output.sdf' -osdf '/Users/swain/Desktop/obmin2' No file is written But using ChrisMacbookPro:~ swain$ /usr/local/bin/obminimize -ff -ff Ghemical -cg -n 2500 -c 1.0E-5 -cut -rvdw6.0 -rele 10.0 -pf 10 -osdf '/Users/swain/Desktop/output.sdf' > '/Users/swain/Desktop/obmin2' It works!! Thanks Chris On 18 Feb 2011, at 16:48, Geoffrey Hutchison wrote: > > On Feb 18, 2011, at 11:43 AM, christophersw...@btconnect.com wrote: > >> Is it possible to get the obminimize tool to output anything other than pdb >> file format? > > Yes. Supply a '-o[ext]' flag. This works with v2.2 or later. Come to think of > it, *you* asked for the feature! :-) > > Cheers, > -Geoff ------------------------------------------------------------------------------ The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE: Pinpoint memory and threading errors before they happen. Find and fix more than 250 security defects in the development cycle. Locate bottlenecks in serial and parallel code that limit performance. http://p.sf.net/sfu/intel-dev2devfeb _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
