uw-ipd / RoseTTAFold2

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Small question regarding `atom27` vs `atom14` representation #35

Closed amorehead closed 4 months ago

amorehead commented 4 months ago

Hello. Referencing the following line of code, I was curious, "Throughout RoseTTAFold2's codebase, is the atom27 representation of a given protein structure precisely the same as the atom14 representation except for having 13 additional atoms appended to the end?". I ask because I was wondering whether it is correct to assume that one can slice the first 14 atoms from an atom27-shaped tensor to extract an equivalent tensor of atom14-shape (since such an operation would not be correct in different codebases such as that of AlphaFold 2 as the atom14 and atom37 tensors there have atoms in slightly different orders per residue).

https://github.com/uw-ipd/RoseTTAFold2/blob/a26f29bb92d4946ef8bf225edba9240c9e647747/network/train_multi_deep.py#L199

fdimaio commented 4 months ago

Hello, You indeed can slice the 1st 14 columns to get a H-free structure. Residue hydrogens always start at index 14.

amorehead commented 4 months ago

Thanks for clarifying!