View source for Nmredata object structure

Possible structure of the object including NMReDATA reflecting the format of NMReDATA tags of SDF files
= Chemical structure =
For the structure part originating from the .mol part of the SDF file:

 object.structure (from the .mol part of the file)
 
 object.structure.atom[''n''] (for each atom ''n'') 
 object.structure.atom[''n''].N '''''integer''''' atomic mumber of atom N) 
 object.structure.atom[''n''].X '''''float''''' x coordinate in A 
 object.structure.atom[''n''].Y '''''float''''' y coordinate in A 
 object.structure.atom[''n''].Z '''''float''''' z coordinate in A 
 
 object.structure.bond[''m''] (for each bond ''m'')
 object.structure.bond[''m''].a1 '''''int''''' first atom
 object.structure.bond[''m''].a2 '''''int''''' second atom
 object.structure.bond[''m''].type '''''int''''' 1:for single bond, 2: for double bond, 3: for triple bond

= NMR signals =
For the <NMR_SIGNALS> of the SDF file:
The signals of all isotopes are listed together, they compile the information from the tag describing the spectra (see below)

 object.signal[''n''] (for each signal ''n'')
 object.signal[''n''].label '''''string''''' including the label give to the atom or set of atoms
 object.signal[''n''].cs '''''float''''' chemical shift of
 object.signal[''n''].atom[''m''] '''''integer''''' atom number(s) assigned to the signal (start numbering at 1)

= J couplings =
For the <NMR_J> of the SDF file:
This includes all the coupling extracted from the spectra (see below)

 object.J[''n''] (for each coupling ''n'' listed)
 object.J[''n''].label1 '''''string''''' label of the first signal 
 object.J[''n''].label2 '''''string''''' label of the second signal 
 object.J[''n''].value '''''float''''' coupling constant between label1 and label2

= sample data =
Information about the sample

 object.solvent...
 ... to be completed...

= 1D spectra =

 object.spectrum1d[''n''] (for each 1D spectrum ''n'')
 ... to be completed...

= 2D spectra =

 object.spectrumdd[''n''] (for each 2D spectrum ''n'')
 ...