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Created January 24, 2020 20:52
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Open Babel optimizer
#!/usr/bin/env python
import sys, os
from openbabel import pybel
# read through multiple files on command-line
for argument in sys.argv[1:]:
filename, extension = os.path.splitext(argument)
# read the molecule from the supplied file
for mol in pybel.readfile(extension[1:], argument):
ff = pybel._forcefields["mmff94"]
success = ff.Setup(mol.OBMol)
if not success:
ff = pybel._forcefields["uff"]
success = ff.Setup(mol.OBMol)
if not success:
sys.exit("Cannot set up forcefield")
ff.ConjugateGradients(100, 1.0e-3)
ff.WeightedRotorSearch(100, 25)
ff.ConjugateGradients(250, 1.0e-4)
mol.write("sdf", "test.sdf", overwrite=True)
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