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?
Rajarshi Guha
2008-08-10
Logged In: YES
user_id=349408
Originator: NO
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
2008-12-17
any resolution on this?
Egon Willighagen
2008-12-17
No, not yet, I think... I think we just patch it to do 4 atoms with the NaN filling...
Rajarshi Guha
2009-01-30
Updated so that the descriptor is of fixed value, following the last comment