I have a hierachical data tree with a one to many realtionship on structure to assay results. Is there a way of exporting to file so that I end up with one record per assay result instead of all the results in the same structure record ie I want the structure to be duplicated in a new row where there is more than one result for it?
sorry, there is no direct way to do that at present. Though it is something that would be nice to be able to do so.
One possible workaround might be to create a second data tree that is the other way round (assays as parent, structures as child) and then export from that. You might need to export as CSV with structures as smiles, rather than as SDF, but you could re-import the CSV and then export as SDF from that. Certainly not an ideal solution, but it might work.
I created the new data tree with the inverted hierarchy and added the a new chemical terms smiles field into the structure table. The export to csv file gave me exactly what I needed and JChem4XL is a handy tool for converting the smiles back to structures and exporting to sdfile.