Closed universvm closed 5 months ago
Additionally this:
if (
"Q" in codec.atomic_labels
or "P" in codec.atomic_labels
and res_property != 0
):
means that the Q and P channels encode all atoms (C, N, O, Ca, Cb, Q) in the final channel as having that charge, rather than just the Ca atoms.
When trained with the same dataset, the performance is lower:
Meaning now we have the following two scenarios:
I will be testing option 1.
Using 1ctf as an example:
Residue 31 is Lysine and Residue 32 is Aspartic Acid. We would expect both negative and positive values to be present, however the values are either all positive or all negative.
This is because residue property is calculated per frame rather than per atom.