On Fri, May 23, 2008 at 4:22 PM, Geoffrey Hutchison <[email protected]> wrote: > > On May 23, 2008, at 9:52 AM, Greg Landrum wrote: > >> As an aside: SDF is a very inefficient storage mechanism for >> multi-conf SD files: there's a lot of duplicated information. The >> RDKit supports a format called TPL (it's an old MSI/biosym format) >> that's a lot more efficient. > > Is there a specification for TPL somewhere?
The one I know of is from the catalyst docs: http://www.scripps.edu/rc/softwaredocs/msi/catalyst45/help/TPL.doc.html I'm not sure that my parser/writer is 100% compatible with this (we tested it using something other than catalyst as the source of the "reference" files). Geoff: if you're interested in sample files, there are two in the RDKit source tree (cmpd1.tpl and cmpd2.tpl) in: http://rdkit.svn.sourceforge.net/viewvc/rdkit/trunk/Code/GraphMol/FileParsers/test_data/ and I can make more. :-) -greg
