How does JChem for Excel handle multiple structures?

User 1efa2c4884

10-11-2010 18:33:08

I have another newbie question...  I have a spreadsheet that has ~200 cells that contain structures and I hope to calculate some properties for these structures using JChem for Excel.  To complicate things a little bit, some of these cells contain multiple structures, so for those cells, I would like JChem for Excel to spit out a sum of whatever property I am calculating.  For example, if there are two structures (structure B and structure C) in cell A1 and I am calculating the number of hydrogen bond acceptors, then I would like the function JChemExcel.Functions.JCAcceptorCount(A1) to calculate the total number of HBAs (B's HBAs + C's HBAs).  However, I noticed that the function seems to randomly select a structure and calculate the AcceptorCount for that selected structure, rather than calculating the AcceptorCount for both structures B and C and giving a sum of the counts.  I ended up separating the structures in to different cells, calculating the HBAs for each structure, and adding those numbers.  Is there a way to tell JChem for Excel to sum up the values when multiple structures exist in a given cell?


Thank you!

ChemAxon 0e37943a96

12-11-2010 07:09:30


at the moment there is no way. We will consider working out a solution foir this. One possible option would be, is to create a new function which returns a specified structure by an index, from a given cell with multiple structures, and run the calculation based on that. You could than sum up the results.

At the moment, JChem for Excel functions are expected to work in the same way as Calculator Plug-Ins.