Hi All,
Is it possible to fragment a molecule based on set of rules using CDK??
Here is an example rule from a paper:
"Molecules containing an amine group with (at least) an ethylene or substituted
ethy- lene group separating the nitrogen atom from other functional groups,
will cleave and lose the nitrogen atom as the corresponding amine, and will
form the deaminated ion"
Is it possible to define a bunch of such rules and get the list of fragment
IAtomContainers??
In ChemAxon API, this can be done by defining a set of rules in a XML File
(Using SMIRKS or RXN) and passing this rules file and molecule to Exhaustive
Fragmenter..
I wonder whether I can achieve the same functionality using CDK??
Thanks.
Lochana
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