Skip to content

Mixed coordination ligand support? #536

@GameDeo

Description

@GameDeo

Hi, I'm wondering if this supports mixed coordination ligands, specifically ones where perhaps one site is haptic and the other is a normal single atom dentic. For example, if I were to want to assemble a complex such as this one, where a single ligand has two haptic Cp rings and a single n-donor, is it possible? Currently the documentation for using custom ligands and particularly specifying their coordinating indices seems a bit fragmented.

Image

How should I format -smicat for multiple haptic sites? For example, say a ligand where atoms [0-4] and [10-14] are the two rings and atom [20] is the Nitrogen, is the nested list [[0,1,2,3,4], [10,11,12,13,14], 20] supported?

Thank you.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions