> I am trying to add the "select substructure xxxx" command to Jmol but I am
> a
> bit lost with the Compiler / Eval / Token / ... mechanism.
>
> To begin, I just typed a few commands to see what happens :
> select substructure OC(N)N : invalid chain specification
> select substructure "OC(N)N" : end of expression expected
>
> I don't know what to modify to parse the command.
>
> What should I modify in the code so that the command is correctly parsed
> and
> compiled so that I can call the method for the pattern matching part ?
Nico,
I have just checked in code that should allow you to work.
The compiler/interpreter now supports
select substructure("yourSmileString")
This is an expression term that can be mixed with other expression terms:
select carbon and substructure("C=O")
Nico, open up Eval.java and search for "Nico"
You should be able to replace the body of the method getSubstructureSet
with your smiles implementation.
I am very excited to see this work! :-)
Miguel
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