Modifications on molecules’ substituents and bonds

[sauberns]

@C_C_85 Have a look at the discussion in this thread for some guidance:

Bioisosteric replacement using SMARTS (KNIME and RDKit)

SMARTS strings are very tricky. I use ChemDraw and this SMARTS tool to generate my SMARTS strings (though it can’t do reactions). It also takes a lot of trial and error and referring back to the SMARTS documentation. In your specific case, the string [CX3:1](=O)[OX2H1]>>[CX3:1]1=NN=NN1 gets results that look decent. [image] [CX3:1](=O)[OX2H1] is the carboxylic acid with the carbon mapped as atom 1: [image] [CX3:1]1=NN=NN1 is the tetrazole with the carbon mapped as atom 1: [image] The m…

(the other)
Simon