Atom-Table, HOSE-CODE

Hi all,

is it possible to create an atom-table in IJC that is linked to the corresponding structure (see attached modified screenshot).  The atom-Table should contain predefined values that are extracted from the mol file (e.g. atom number, atom symbol, atom label) and user defined values (like 'observed NMR-shift').

If yes - are there any functions available to calculate values for every atom of a molecule ?

If yes - is it possible to calculate HOSE-codes for any atom to describe the environment of an atom.


http://pele.farmbio.uu.se/nightly-1.3.1/cdk-javadoc-1.4.0/org/openscience/cdk/tools/HOSECodeGenerator.html 

Thanks in advance

Udo

Hi Udo,

I believe that atom table is possible to create, however you would have to pre-process the information you want to import from mol file. The relation between structure table and atom table would be 1:M so the atom info would be linked to the structure.

But there are no implemented functions for dealing with atoms itself. (As for example NMR prediction - it is possible somehow in Marvin with NMR predictor plugin, but for entire molecule only).

Also no functions for HOSE code calculations are available. (Might be implemented as plugin or groovy script).

Thanks for your question anyway.

Filip