Try the Materials Informatics Toolkit, which is designed to easily handle SMILES data. This and other helpful add-ins are available in the JMP® Marketplace
Created:
Jun 4, 2021 09:31 AM
| Last Modified: Jun 10, 2023 4:31 PM(2075 views)
I am trying to select the first value for each unique ID and save it to a new column. For instance in the example below, the 2k71 would be 51 and 3SJ42 would be 49. How would I write a formula to find only the first value for each unique ID?
If you want the value to be also in rows which have missing value this could work:
ids = Loc(:ID << get as matrix, :ID);
first_val = Min(Loc Nonmissing(:Value[ids]));
:Value[ids[first_val]];
I strongly suggest that you take a look at Loc() function from Scripting Index and possibly run the formula in smaller parts so you understand how it works. There are most likely easier ways to do this, but I like using Loc().