Create theoretical data, will overwrite the experimental data if applied to NMReDATA file.Create an empty inputtable for Cocon, so that you can enter the data you have.
"Use index" is the normal behaviour of Cocon, "Use names" needs the column names to be filled with names used for the atom
in the corresponding row. When set to "Use names", Cocon then expects the names to be used in all correlations and NOEs. When switching between modes, the tables are adjusted
correspondingly. The saved inputfile will use indexes.
This feature is still under development and should not be expected to work correctly!!
Important Information about this option!
Start Cocon with the inputfile generated form the table, using atomtypes if provided.Start Cocon with the inputfile generated form the table, ignoring all atomtypes provided.Download the Cocon inputfile generated form the table.
Your eMail serves to identify your Job and for us to get in touch with you, should we identify a problem.
You might include a DOI with your job.
Table with NOE data to be used during structure optimization. The NOEs are provided via the corrsponding carbons, as Cocon does not have explicit Protons.Remove the table with NOE data.NOE data will always be saved, but only be used if this is checked.
Allowed number of 4J correlation in the HMBC data:
Maximum number of 4J correlations allowed in the data, the default 0 means none, -1 means all correlations can be long range.
You are visualizing the results of a WebCocon run that generated results. Via this drop-down-menu you can select a molecule of the results set and see how the correlations map onto it.
Correlations to be used:
Here you can select which correlations from the table will be used for the job. Indepently of this, all correlations will be saved in the inputfile.