interface between rdkit and ASE
Project description
rdkit2ase - Interface between the rdkit and ASE package.
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)
Limitations
rdkit2ase.ase2rdkit
won't be able to detect higher order bonds.
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