Matched Molecular Pairs

Rationale: Usually, we would have a list of a few hundreds/thousands compounds for each project. It would be nice to identify the most important transformations critical to some compound features. MMP would be an ideal solution for this.

Feature Request 1: summary table of all transformations across the list of compounds

Current “Transformation” table summarizes all possible transformations for each molecule when we click the row of molecule in the left list.

Would it be possible to provide a similar table, but summarizing all transformations across the entire list of compounds? For example, we might be interested in knowing how many pairs sharing the same transformation and what is the average change (and whether it is significant) in molecular features for this transformation.

Feature Request 2: bigger heatmap

Current “Fragments” table has a limit of 250 categories shown.
Would it be possible to expand that to thousands?


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Appreciate your interest to MMP analysis.
We will process your requests, thanks a lot for interesting ideas!

Chem version 1.10.0 features in ability to open all transformations or pairs in a separate view (see the gif attached). Is this what your first request expects? I will be eager to assist.
As for the second request I think of a viewer transformation to heat map when the threshold number of fragments is crossed.

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