To generate a metallocage enter a SMILES string of linker molecule, select the cage architecture and submit! Generate the linker SMILES string in the sketcher window and click Get Smiles, or copy and paste from ChemDraw™ with Edit/Copy As/SMILES. Architectures are depicted here.
|M-M Distance / Å||None|
|Max. enclosed sphere / Å3||None|
|Max. escape sphere / Å3||None|
|H bond donors||None|
To add a substrate draw the molecule in the sketcher window and click Get Smiles, or copy and paste from ChemDraw™. The accuracy of the method ranges from using a purely repulsive FF to utilising tight-binding DFT partial atomic charges to estimate the electrostatic interaction.
|S. rotatable bonds||None|
|S. H bond donors||None|