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Error in drmsd computation #25
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Hey @ecvgit , thanks for flagging this. If this is the case, it is presumably also a problem here https://github.com/OpenProtein/openprotein/blob/e4e2e0c8597f1f113b7074d0e6b223f8d019138e/openprotein.py#L84 ? I've set up some proper unit tests soon so things like this can be verified. |
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I think the drmsd computation in the function calc_avg_drmsd_over_minibatch is wrong.
https://github.com/OpenProtein/openprotein/blob/e4e2e0c8597f1f113b7074d0e6b223f8d019138e/util.py#L267
Here actual_coords_list[idx] is a tensor of size [seq_len, 9].
The 9 coordinates are the x,y,z corresponding to C', C-alpha, N
You want to convert it into a tensor of size [seq_len*3, 3]
But the current code does not convert the coordinates correctly.
You can see the coordinates are mangled.
I think the correct code should be
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