Importing Quantum Dots

WiP: Import pre-built quantum dots rather than constructing them from scratch.

Default Settings

input_qd:
    - Cd68Se55_ethoxide.xyz:
        ligand_smiles: '[O-]CC'
        ligand_anchor: '[O-]'

Arguments

ligand_smiles

Parameter:

Type - str
Default value – None

A SMILES string representing the ligand. The provided SMILES string will be used for identifying the core and all ligands.

Warning

This argument has no value be default and thus must be provided by the user.

ligand_anchor

Parameter:

Type - str
Default value – None

A SMILES string representing the achor functional group of the ligand. If the provided SMILES string consists of multiple atoms (e.g. a carboxylate: "[O-]C=O"), than the first atom will be treated as anchor ("[O-]").

Warning

This argument has no value be default and thus must be provided by the user.