OmegaConf resolvers

posebench.__init__.register_custom_omegaconf_resolvers()[source]

Register custom OmegaConf resolvers.

posebench.__init__.resolve_method_input_csv_path(method: str, dataset: str, pocket_only_baseline: bool, single_seq_baseline: bool = False) → str[source]

Resolve the input CSV path for a given method.

Parameters:

  • method – The method name.

  • dataset – The dataset name.

  • pocket_only_baseline – Whether to return the input CSV path for a pocket-only baseline.

  • single_seq_baseline – Whether to return the input CSV path for a single-sequence baseline.

Returns:

The input CSV path for the given method.

posebench.__init__.resolve_method_ligand_dir(method: str, dataset: str, vina_binding_site_method: str, repeat_index: int, pocket_only_baseline: bool, v1_baseline: bool, single_seq_baseline: bool = False) → 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.

  • pocket_only_baseline – Whether to return ligand files for a pocket-only baseline.

  • v1_baseline – Whether to return ligand files for a V1 baseline.

  • single_seq_baseline – Whether to return ligand files for a single-sequence baseline.

Returns:

The ligand directory for the given method.

posebench.__init__.resolve_method_output_dir(method: str, dataset: str, vina_binding_site_method: str, ensemble_ranking_method: str, repeat_index: int, pocket_only_baseline: bool, v1_baseline: bool, single_seq_baseline: bool = False) → 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.

  • pocket_only_baseline – Whether to output files for a pocket- only baseline.

  • v1_baseline – Whether to output files for a V1 baseline.

  • single_seq_baseline – Whether to output files for a single- sequence baseline.

Returns:

The output directory for the given method.

posebench.__init__.resolve_method_protein_dir(method: str, dataset: str, repeat_index: int, pocket_only_baseline: bool, single_seq_baseline: bool = False) → 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.

  • single_seq_baseline – Whether to return protein files for a single-sequence baseline.

Returns:

The protein directory for the given method.

posebench.__init__.resolve_method_title(method: str) → str[source]

Resolve the method title for a given method.

Parameters:

method – The method name.

Returns:

The method title for the given method.

posebench.__init__.resolve_omegaconf_variable(variable_path: str) → Any[source]

Resolve an OmegaConf variable path to its value.