RDKit Chemical Transformation node

Is there a way to use the chemical transformation node to serially process one match at a time instead of serially applying the transformation multiple times for the same starting molecule?

For example, consider this SMARTS:

[N;H1;X3:1]>>[N;X3:1][N]=O

to turn secondary amines into N-nitrosamines.

One of the input structures is this

CC1=C([C@H](c2ccccc2[N+](=O)[O-])N[C@H](c3ccccc3[N+](=O)[O-])N1)C(=O)OC

Which has 2 matching secondary amines.
As far as I can tell, the RDKit Chemical Transformation node gives you the option of getting either a single mono-nitrosamine or the dinitrosamine.

Is there a way to get both mono-nitrosamines?

Pinging @greglandrum here to see if he knows some RDKit chemistry magic :slight_smile:

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In the meantime, I wrote a standalone Python script to perform the transformations.

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Hi @ChemMitch

Sorry for the (too) late reply, but for future reference, the One Component Reaction node is the one you are looking for :slight_smile:

Best,
Alice

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