Beta-test of new functionality in the MDB
If you find problems or have suggestions, send me feedback -- JMC
- A simple search interface, allowing the display of sites found
using our MSIT program, which automatically recognizes the first and
second liganding shells in metal sites, and deals with cluster and
multinuclear sites
- The new MDB viewer showing a couple of example
structures.
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An example of integrating QM/DFT information, generated in
our Program Project, with the other components of the MDB.
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A prototype of the Metal-binding Site Evaluator (MSE),
which allows the researcher to upload his/her valid PDB file and will apply
our tools to generate a full report of existing the metal-binding sites,
geometries, etc. in the macromolecular structure. This is an indexing tool,
not a predictive one.
- Chime output - only if you have a Windows or Mac
machine with the appropriate plugin from MDL.
The aim there is to show the structures we can extract now with the new
metal-binding site indexing java application (which is in late beta)
- XML examples - not documented at all. Just to show the CML/XML output from
the java application mentioned above, and how we can parse it and recreate an
object from the file. The object example is very simplistic but demonstrates
the hierarchy of objects parsed.
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