> OpenBabel can export this way from a file containing all structures. Yes, usually. I could give you an example if you told me a bit more about the specifics of the formats involved. But let's take this for an example:
babel file.sdf -xk "#n B3LYP/6-31G* Opt" -ocom -m That should split the SDF file into multiple Gaussian input files. You can also do something like this in UNIX: for x in `seq 10 20`; do babel -f $x -l $x file.sdf -xk "#n B3LYP/ 6-31G* Opt" file-$x.com This will split out the molecules from 10-20 into separate files: file-10.com ... etc. Hope that helps, -Geoff ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9 - 12, 2009. Register now! http://p.sf.net/sfu/devconference _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
