Révision 365d5b9a
| b/modules/isolated.py | ||
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for conf in range(mol.GetNumConformers())]) |
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def pre_opt_confs(mol: Chem.rdchem.Mol, force_field='MMFF', max_iters=2000):
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def pre_opt_confs(mol: Chem.rdchem.Mol, force_field='mmff', max_iters=2000):
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"""Optimizes the geometry of the given conformers and returns the new mol |
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object and the energies of its conformers. |
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