Actions in Fragmenter XML file.

hi,





i am trying with your given examples of Fragmenter in the Fragmenter help site(input.mol and FragmenterRecap2.xml). But i' m not clear that the specified <Actions> in the XML are according to the RECAP rules only, or we can add actions further more?? if so how can i o that??/





Thanking you ,


Jiji

These actions are typical cleavage rules used with the RECAP algorithm, but you can change / extend this list by changing / extending the <Action> list in the XML.





For example, you can add:

Code:

<Action ID="aromn-aromc" Structure="[n:1]-[c:2]>>[n:1].[c:2]"/>

to cut single bonds connecting aromatic nitrogens with aromatic carbons.





(BTW I can only see FragmenterRecap.xml among the examples and no FragmenterRecap2.xml)