Révision f02e613b
b/modules/formats.py | ||
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32 | 32 |
""" |
33 | 33 |
if idx_lst is None: |
34 | 34 |
idx_lst = list(range(mol.GetNumConformers())) |
35 |
return [Chem.MolFromMolBlock(Chem.MolToMolBlock(mol, confId=int(idx)), |
|
36 |
removeHs=False) for idx in idx_lst] |
|
35 |
return [Chem.MolFromMolBlock( |
|
36 |
Chem.MolToMolBlock(mol, confId=int(idx)).replace("3D", ""), |
|
37 |
removeHs=False) for idx in idx_lst] |
|
37 | 38 |
|
38 | 39 |
|
39 | 40 |
def rdkit_mol_to_ase_atoms(mol: Chem.rdchem.Mol): |
Formats disponibles : Unified diff