Révision f02e613b

b/modules/formats.py
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    """
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    if idx_lst is None:
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        idx_lst = list(range(mol.GetNumConformers()))
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    return [Chem.MolFromMolBlock(Chem.MolToMolBlock(mol, confId=int(idx)),
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                                 removeHs=False) for idx in idx_lst]
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    return [Chem.MolFromMolBlock(
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        Chem.MolToMolBlock(mol, confId=int(idx)).replace("3D", ""),
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        removeHs=False) for idx in idx_lst]
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def rdkit_mol_to_ase_atoms(mol: Chem.rdchem.Mol):

Formats disponibles : Unified diff