GeauxEric GeauxEric
GeauxEric
/ dockedpose.py
Last active
February 7, 2022 03:46
— forked from baoilleach/dockedpose.py
Using Open Babel to calculate the symmetry-corrected RMSD of a docked pose from a crystal structure
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| import math | |
| import pybel | |
| def squared_distance(coordsA, coordsB): | |
| """Find the squared distance between two 3-tuples""" | |
| sqrdist = sum((a - b)**2 for a, b in zip(coordsA, coordsB)) | |
| return sqrdist |