FAQ - siegfriedzoetzsche/grprak GitHub Wiki

Do I use “X” or “Cl” or “Br” or “I” as label for halogens in my rule?

I would suggest Cl everywhere. X is bad because it can not be used in smiles notation. At leaast mod does not like it:

mod.mod_.InputError: Error in graph loading from smiles string, 'X'.

Where do I get the latest rules?

Please get the updated, better named and all around fancier rules with:

$ scp -r prak10.bioinf.uni-leipzig.de:~/Documents/corerules/ ./

In there you find a runAsSets.py. Try a

$ cd corerules
$ mod -f runAsSets.py

and after that

$ atril summary/summary.pdf &

For more detail on how to use runAsSets, see documentation runAsSets

MY RULE IS NOT IN THE summary.pdf! WHAT IS WRONG?

We do not really know but mod does not accept your rule. Please fix it. Also tell us about it, please. Come to PRAK05 or PRAK01.

How do I use these rules?

All reactions are referred to by their respective reaction numbers as given here. Replace . with _ . If you want to try reactions 4.5 and 1.1 for example you would do something like

strat = (
    >> addSubset(inputgraphs)
    >> repeat[3](revive({r4_5, r1_1}))
)

For a more thorough description see

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