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Calculate Root-mean-square deviation (RMSD) of molecules in xyz format

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rmsd_ipython

rmsd_ipython is a modified version of rmsd. rmsd_ipython.py enables to use rmsd in Ipython notebook enviroments but with restricted fuctionalities.

Please refer to the rmsd for more details about rmsd.

Usage

from rmsd_ipython import get_rmsd

xyz1 = """6

Cl    0.000315113091   -4.851256508727    0.000000000000
Si    0.000008122666   -0.081479435428    0.000000000000
H   -1.409996918298   -0.481349820968    0.000000000000
H    0.705178765477   -0.481189816756   -1.221101893621
H    0.705178765477   -0.481189816756    1.221101893621
Br   -0.000147111879    2.196922164251    0.000000000000"""

xyz2 = """6

Cl    0.000308701706   -4.739114565961    0.000000000000
Si    0.000011888584   -0.119054586111    0.000000000000
H   -1.411266251779   -0.514082066748    0.000000000000
H    0.705205731485   -0.514578303328   -1.222045485239
H    0.705205731485   -0.514578303328    1.222045485239
Br   -0.000130084759    2.161823224660    0.000000000000"""

get_rmsd(xyz1, xyz2, rotation_method="quaternion", reorder_method="hungarian", ignore_hydrogen=False)

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Calculate Root-mean-square deviation (RMSD) of molecules in xyz format

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  • Python 70.9%
  • Jupyter Notebook 29.1%