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#66 MSI TPL format

2.2
open
Both I/O (33)
5
2012-10-23
2008-05-27
Geoff Hutchison
No

The RDKit package has support for TPL:

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

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