How to generate complex with ethylene as ligand

[iuhgnor]

Could Architector generate the structure of complex with ethylene as ligand?

[mgt16-LANL]

"Edge" bound cases like ethylene are particularly tricky to handle within architector's design thusfar. This issue is under development.

[iuhgnor]

I tried to generate structures with octene as ligand by assigning the first C atom of C=C as the coordinate atom. Those structures seem good enough to perform DFT optimization. This way isn't good but useful for my case.

octene_smi = 'C=CCCCCCC'
octene_ligand_dict = {
    'smiles': octene_smi,
    'coordList': [0],
    'ligType': 'mono'
}