Inference relaxation

multicom_ligand.models.inference_relaxation.main(cfg: DictConfig)

Run the relaxation inference process using the specified configuration.

multicom_ligand.models.inference_relaxation.relax_inference_results(protein_file_dir: Path, ligand_file_dir: Path, output_file_dir: Path, temp_directory: Path, cfg: DictConfig)

Relax a method’s inference results using the specified configuration.

Parameters:

• protein_file_dir – The directory containing the protein files.

• ligand_file_dir – The directory containing the ligand files.

• output_file_dir – The directory to save the output files.

• temp_directory – The temporary directory to use for intermediate files.

• cfg – The relaxation configuration DictConfig.

multicom_ligand.models.inference_relaxation.relax_single_filepair(protein_filepath: Path, ligand_filepath: Path, output_file_dir: Path, temp_directory: Path, cfg: DictConfig)

Relax a single protein-ligand file pair using the specified configuration.

Parameters:

• protein_filepath – The protein file Path.

• ligand_filepath – The ligand file Path.

• output_file_dir – The directory to which to save the output files.

• temp_directory – The temporary directory to use for intermediate files.

• cfg – The relaxation configuration DictConfig.