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.
Thanks in advance