I have used JChem's 'Split into fragments' node to seperate my compounds into their constituent fragments. This has created seperate rows for the fragments. However, all of the other information relating to the molecule is lost. Is there any way that I could keep the molecule information (such as origional molecule structure and Ref.#) to be present alongside the seperate fragments?
I have changed the Row ID to correspond with the origional molecules Ref.#. For each fragment it alters the row ID as follows
Ref/#_2 etc. for all fragments corresponding to each molecule with a given Ref.#
If you use the "Split into columns as collection" option in the Split Into Fragments node, you will retain all the other data in the input table. You can then add a Split Collection Column node, which will put each fragment into a different column.
If you want each fragment on a separate row, you can add an Unpivot node, using the "Split Value N" columns as the Value columns and the other columns as the Retained columns.
Hope this helps.
Thank you for your response Tim.
I have tried what you suggested and (after a bit of tweaking of file types) it appears to have worked well. Thank you.
Is there a way of ordering the fragments, for example by size, when performing the Split Collection Column function? (Similar to the Indigo Component Seperator)