Re: [Rdkit-discuss] UFF geometry optimization of lanthanide complexes

Hi Greg, Thanks for your reply, I'm aware that complexes of this kind are completely outside of this code's scope. I was just hoping it might still work here. Indeed, RDKit does not parse this molecule in SMILES format, but I was able to smuggle it through as MOL (in KNIME). But anyway, as only

[Rdkit-discuss] possible SMARTS translating mistake?

All, I am working on a filtering code in python to search for substructure matches against my hit list (in SMILES) and my filter lists (in SMARTS). My current filter lists were copied from Rajarshi Guha's blog at http://blog.rguha.net/?p=850. While working on this I was working with the