From the mailing lists there seems to be a need to be able to split a multimolecule file from the command line into single-molecule files with a filename from the molecule title. I've added an op which does this and can make the title from any property or descriptor, e.g.
obabel in.sdf -osmi --split obabel chembl_02.sdf -O singles/out.sdf --split chebi_id (In the second example, the path and extension of the output filename are used but the filename, out, is not.) It is possible to filter the molecules at the same time, by SMARTS(-s option) or --filter. The need to make this simple task robust and fit in with the existing commandline and GUI framework makes the code depressingly complicated. A trivial mod to make the output file name accessible in OBConversion makes this commit not binary backward compatible. Chris ------------------------------------------------------------------------------ Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex infrastructure or vast IT resources to deliver seamless, secure access to virtual desktops. With this all-in-one solution, easily deploy virtual desktops for less than the cost of PCs and save 60% on VDI infrastructure costs. Try it free! http://p.sf.net/sfu/Citrix-VDIinabox _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
