Comments (5)
Use x.reshape(57000,3) to make it the right input format?
from rmsd.
I’m currently doing that, but it would be valuable to have element wise RMSD instead of reshaping and “concatenating” all my molecules.
from rmsd.
Do you want to rotate each molecule individually or rotate them all in the same space? Because your first comment seems to be answered by Lars (reshape), but your last comment seems to point that you want a RMSD for each molecule.
from rmsd.
Thanks for you comment, and sorry for the confusion. I do require in fact RMSD for each molecule.
In my case I have array A which contain 1000 molecules and I need to rotate each molecule and calculate the RMSD against B which also contain 1000 different molecules.
from rmsd.
Why don't you just make a double loop? I can't see how this is an issue with the RMSD code?
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Related Issues (20)
- RMSD result using --reorder much higher than expected HOT 5
- How to use it HOT 2
- errors,Structures not same size HOT 2
- Strange RMSD values HOT 5
- RMSD 95 Implementation HOT 1
- Calculating hungarian RMSD without alignment HOT 3
- Pre-specify residuals? HOT 4
- be aware of reflection operation HOT 3
- Output rotation matrix HOT 3
- printed structure does not obey --use-reflections HOT 3
- saving rotated coordinate? HOT 2
- --reorder-method qml --reorder-method none currently not available HOT 4
- error: Structures not same size HOT 3
- Incorrect values for proteins HOT 5
- error: Structures not same size HOT 4
- reordering while preparing for output HOT 4
- rmsd package requires typing_extensions but missing from setup.py HOT 1
- Willing to add the rmsd value to title line?
- Why these two pdbs can not calculate RMSD? HOT 4
- How to get full transformation in a script? HOT 1
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