#697 ProtonTotalPartialChargeDesc length depends on input

cdk-1.2.x
closed
nobody
9
2012-11-03
2008-08-06
Egon Willighagen
No

qsar.descriptors.atomic.ProtonTotalPartialChargeDescriptor length depends on the input IAtom, and not just on the parameters (which it actually does not have). Therefore, there is no option of ever gettting a rectangular data matrix.

No idea how to fix this... suggestions, or just remove it?

Discussion

  • Rajarshi Guha
    Rajarshi Guha
    2008-08-10

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    A possibility is to have a fixed length (say 4) descriptor and if an atom has less then 4 protons, the remaining values get set to NaN

     
  • Rajarshi Guha
    Rajarshi Guha
    2008-12-17

    any resolution on this?

     
  • No, not yet, I think... I think we just patch it to do 4 atoms with the NaN filling...

     
  • Rajarshi Guha
    Rajarshi Guha
    2009-01-30

    Updated so that the descriptor is of fixed value, following the last comment