rdkit2ase 0.1.2

interface between rdkit and ASE

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.