RDKit InterfaceΒΆ
[1]:
import rdkit2ase
You can convert ase.Atoms to rdkit structures. This allows you to utilize all the features of rdkit together with your ase structure. To create structures from smiles, rdkit2ase uses rdkit to create the initial structures.
[2]:
nitroanilin = rdkit2ase.smiles2atoms(smiles="c1cc(c(cc1)N)N(=O)=O")
mol = rdkit2ase.ase2rdkit(nitroanilin)
print(mol)
mol
<rdkit.Chem.rdchem.Mol object at 0x132b98970>
[2]:
