#200 bonded operator

closed-out-of-date
Miguel
None
5
2006-03-26
2004-05-31
Miguel
No

consider adding a bonded operator to the scripting
language.

Tim suggested it could be used as:
"@backbone (_a>=0 & _a<=4),(hydrogen & bonded((_a>=0 &
_a<=4),1))"

if we only want to do 1 level, we could say
within(bond, ...)

We had talked about this as a way to provide some
network-type operators.

Discussion

  • Nicolas

    Nicolas - 2005-03-24

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    Does the substructure() command provides this function ?

     
  • Miguel

    Miguel - 2005-03-24

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    user_id=1050060

    I subsequently added an atom attribute called _bondedcount
    which can be used to test the number of atoms that are
    connected to a given atom. I think this is what I used to
    implemente 'backbone'

    This is only used internally, but could be exposed if there
    was demand for the 'bonded' operator.

    But, I don't think that anyone has asked for anything like
    this. It seemed like a good idea to me, but perhaps people
    do not need this type of operator.

     
  • Miguel

    Miguel - 2006-03-26
    • status: open --> closed-out-of-date
     

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