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Implementation of the Kabsch algorithm in Python for 3D structural alignment/RMSD calculation. Can read/write files in .pdb, .gro and .xyz formats.

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zalign.py

Implementation of the Kabsch algorithm in Python for 3D structural alignment/RMSD calculation. Can read/write files in .pdb, .gro and .xyz formats.

usage:

  $ python zalign.py -m pred.pdb -r ref.pdb -o out.pdb -f CA
RMSD:  1.382 angstrom ( 61 atoms)

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Implementation of the Kabsch algorithm in Python for 3D structural alignment/RMSD calculation. Can read/write files in .pdb, .gro and .xyz formats.

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