ovo.core.logic.design_logic_bindcraft¶
Module Contents¶
Functions¶
Process the results of a BindCraft design workflow, return Design and DescriptorValue entries to be saved in the database. |
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Process the output folder of a BindCraft workflow and return |
API¶
- ovo.core.logic.design_logic_bindcraft.prepare_bindcraft_params(workflow: ovo.core.database.models_bindcraft.BindCraftBinderDesignWorkflow, workdir: str) dict¶
- ovo.core.logic.design_logic_bindcraft._include_trajectory_designs(source_dir: str, batch_dir: str, pool_id: str, num_replicas: int, replica: int, destination_dir: str, callback: Callable = None, extra_spec_args=None)¶
- ovo.core.logic.design_logic_bindcraft.process_workflow_results(job: ovo.core.database.DesignJob, callback: Callable = None, extra_filenames: dict | None = None) list[ovo.core.database.Base]¶
Process the results of a BindCraft design workflow, return Design and DescriptorValue entries to be saved in the database.
- ovo.core.logic.design_logic_bindcraft.process_bindcraft_output_folder(source_dir: str, destination_dir: str, num_replicas: int, pool_id: str, callback: Callable = None, extra_spec_args: dict | None = None) tuple[list[ovo.core.database.Design], dict[str, tuple[str, str]], pandas.DataFrame]¶
Process the output folder of a BindCraft workflow and return
Args: source_dir: Source directory containing contig1_batch1 folders destination_dir: Destination pool directory to store processed PDB files num_replicas: Number of batch replicas to process (e.g. 5 if contig1_batch1 to contig1_batch5) pool_id: ID of the pool to associate with the Designs callback: Optional callback function to report progress, takes arguments (value: float, text: str) extra_spec_args: Optional extra arguments to pass to DesignSpec.from_pdb_str for each design
Returns:
the list of Designs
a mapping from design IDs to their original design names,
and a dataframe with design statistics.