A jupyter notebook which walks you through injecting a new residue into the CCD cache and then using that new residue as a modification in a boltz yaml file. All you need for the input is a smiles string representing the molecule attached to an amino acid.
Runs with any python environment that can run Boltz inference.
NOTE: to remove extra OXT atoms clone from this patch branch for now until the authors update the original repo to not leave OXT atoms. jwohlwend/boltz#93