OmegaConf resolvers¶
- multicom_ligand.__init__.register_custom_omegaconf_resolvers()[source]¶
Register custom OmegaConf resolvers.
- multicom_ligand.__init__.resolve_method_input_csv_path(method: str, dataset: str) str[source]¶
Resolve the input CSV path for a given method.
- Parameters:
method – The method name.
dataset – The dataset name.
- Returns:
The input CSV path for the given method.
- multicom_ligand.__init__.resolve_method_ligand_dir(method: str, dataset: str, vina_binding_site_method: str, repeat_index: int) str[source]¶
Resolve the ligand directory for a given method.
- Parameters:
method – The method name.
dataset – The dataset name.
vina_binding_site_method – The binding site method used for Vina.
repeat_index – The repeat index for the method.
- Returns:
The ligand directory for the given method.
- multicom_ligand.__init__.resolve_method_output_dir(method: str, dataset: str, vina_binding_site_method: str, ensemble_ranking_method: str, repeat_index: int) str[source]¶
Resolve the output directory for a given method.
- Parameters:
method – The method name.
dataset – The dataset name.
vina_binding_site_method – The binding site method used for Vina.
ensemble_ranking_method – The ranking method used for the ensemble method.
repeat_index – The repeat index for the method.
- Returns:
The output directory for the given method.
- multicom_ligand.__init__.resolve_method_protein_dir(method: str, dataset: str, repeat_index: int, pocket_only_baseline: bool) str[source]¶
Resolve the protein directory for a given method.
- Parameters:
method – The method name.
dataset – The dataset name.
repeat_index – The repeat index for the method.
pocket_only_baseline – Whether to return protein files for a pocket-only baseline.
- Returns:
The protein directory for the given method.