François Bérenger

It kind of does what I want for RECAP, but not for BRICS. Also, I am doubtful it will work for all molecules even in the case of RECAP. RECAP...

Maybe I should just look into the BRICS and RECAP implementations in rdkit, and just identify the set of bonds broken by each set of reaction SMARTS (I suppose).

m2=BreakBRICSBonds(m)

or even just BRICS.FindBRICSBonds

funnily, Recap doesn't have a Recap.FindRECAPBonds method...

My final thought: having a Recap.FindRECAPBonds might be enough. It should return the list of bond indexes which would be cleaved by RECAP.

I don't know exactly. It is possible that some standardization procedure shifted the original values.

From the AMP literature, I would say that having a MIC value

Some authors from a US lab generate negatives by randomizing the order of amino acids from the sequences of known actives. There is a rational for this procedure: it destroys...

- we need to change the bucket type or use a Bucket module parameter - we need to time the dist for 100 points