diff --git a/mofa/generator.py b/mofa/generator.py index cd78af4a..00dac2b7 100644 --- a/mofa/generator.py +++ b/mofa/generator.py @@ -4,8 +4,7 @@ import ase from model import MOFRecord -from difflinker_sample import - +from difflinker_sample import sampler def train_generator( starting_model: str | Path, @@ -37,4 +36,6 @@ def run_generator( Returns: 3D geometries of the generated linkers """ + sampler(nodes: List[str]=['CuCu'], n_atoms_list) + raise NotImplementedError()