Create a recipe for constructing net-neutrally charged quantum dots by rescaling the charges of the organic ligands.
The ligand atomic charges will be estimated using MATCH, but the absolute value of the molecular charge will generally be to large (i.e. nearest integer) due to ligand/core charge transfer.
Input
A representation of a ligand (e.g. a SMILES string or PLAMS Molecule).
The ligand anchor.
The atomic charge of the core anchor atoms.
The Task
Scale the ligand anchor atom charges such that the ligand molecular charge is equivalent to the core anchor atomic charge.
Create a recipe for constructing net-neutrally charged quantum dots by rescaling the charges of the organic ligands. The ligand atomic charges will be estimated using MATCH, but the absolute value of the molecular charge will generally be to large (i.e. nearest integer) due to ligand/core charge transfer.
Input
The Task
Scale the ligand anchor atom charges such that the ligand molecular charge is equivalent to the core anchor atomic charge.
Output
An array of ligand charges.