Hans,
> a client of us is looking for a tool to perform compound library
> enumerations by defining the building blocks and some general reaction
> schemes. The client has access to Pipeline Pilot in which this kind of
> stuff can be done, but for the particular project in mind it would be
> very convenient if this could be done using the Open Babel C++ API
> since it would make integration with other technologies easier.
>
> Therefore, does anyone know whether library enumeration using user-
> definable reaction schemes can be done with the OB C++ API, and if so,
> are there any drawbacks and stability problems to be taken care of?
The simple answer to this question is: No.
OpenBabel doesn't do reactions in the same way that Pipeline Pilot or Daylight
can. For trivial R-group substitution (which I don't consider to be a
"reaction"), you can certainly use SMILES; in fact the OpenSMILES specification
even has a simple example:
http://opensmiles.org/spec/open-smiles-3-input.html#3.8
But if you want to do anything beyond monkeying with strings (trivial R-group
substitution), you need a real reaction toolkit. OpenBabel needs one, but it's
a huge job and nobody has even started thinking about it.
Craig
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