License: Apache License 2.0
Installation via pip install rdkit2ase.
from rdkit2ase import rdkit2ase, ase2rdkit
atoms: ase.Atoms = rdkit2ase(mol)
mol = ase2rdkit(atoms)from rdkit2ase import smiles2atoms
atoms: ase.Atoms = smiles2atoms("O")
print(atoms)
>>> Atoms(symbols='OH2', pbc=False)rdkit2ase.ase2rdkit won't be able to detect higher order bonds.
raw_mol = Chem.MolFromXYZFile('acetate.xyz')
mol = Chem.Mol(raw_mol)
rdDetermineBonds.DetermineBonds(mol,charge=-1)
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