Similarity Search Result

For similaritySearch() function, could you please add an additional column to the result data frame filled with the indices corresponding to the original molecules order? That way it would be much easier to map the result molecules with other records in the original data frame.

Hi Dmitry,
Thanks for your suggestion! That is definitely possible, we’re planning to add this feature to the next update by Tuesday.

Hi Dan, is that the same function which Olesia is using or is she using one which preserves the original order, as we discussed a while back?

@nico not quite. There are two modes for the similarityScoring function. One is with {sorted: false}, which just produces scores for the input molecules in same order of input. That is the one Olesya is going to use. The {sorted: true} option sorts the output and puts in the scores for them in the DESC order.

What Dmitry suggests is to add to this second use case another column with an index pointing back to the original order. Without this, one has to either call this function twice (with sorted true, and false), or intent this order restoring on its own.

ok, then she is using the one without affecting the order, as we discussed, thanks.

1 Like indeed, that’s correct!