Parser API

docksuitex.utils.parser

Output parser utilities for DockSuiteX log files.

parse_vina_log

parse_vina_log(
    log_file: Union[str, Path, List[Union[str, Path]]],
    save_to: Union[str, Path] = "vina_summary.csv",
) -> pd.DataFrame

Parse AutoDock Vina log file(s) into a structured CSV summary.

Extracts receptor/ligand names, grid box parameters, and docking results (affinity and RMSD values) from one or more Vina log files, then writes the results to a CSV file.

Parameters:

Name	Type	Description	Default
log_file	Union[str, Path, List[Union[str, Path]]]	Path to a single Vina log file, or a list of paths to multiple log files.	required
save_to	Union[str, Path]	Path to save the generated CSV summary. Defaults to "vina_summary.csv".	'vina_summary.csv'

Returns:

Type	Description
DataFrame	pd.DataFrame: DataFrame containing parsed docking results with columns: - Receptor, Ligand - Mode, Affinity (kcal/mol), RMSD LB, RMSD UB - Grid Center (X, Y, Z), Grid Size (X, Y, Z), Grid Spacing - Exhaustiveness

Raises:

Type	Description
FileNotFoundError	If any of the specified log files do not exist.

parse_ad4_dlg

parse_ad4_dlg(
    dlg_file: Union[str, Path, List[Union[str, Path]]],
    save_to: Union[str, Path] = "ad4_summary.csv",
) -> pd.DataFrame

Parse AutoDock4 DLG result file(s) into a structured CSV summary.

Extracts receptor and ligand names, grid box parameters, genetic algorithm (GA) settings, and cluster docking results from one or more DLG files, then writes them to a CSV file.

Parameters:

Name	Type	Description	Default
dlg_file	Union[str, Path, List[Union[str, Path]]]	Path to a single AutoDock4 DLG file, or a list of paths to multiple DLG files.	required
save_to	Union[str, Path]	Path to save the generated CSV summary. Defaults to "ad4_summary.csv".	'ad4_summary.csv'

Returns:

Type	Description
DataFrame	pd.DataFrame: DataFrame containing parsed docking results with columns: - Receptor, Ligand - Cluster_Rank, RMSD, Binding_Energy - Grid Center (X, Y, Z), Grid Size (X, Y, Z), Spacing - GA parameters (e.g., rmstol, ga_pop_size, ga_num_evals, etc.)

Raises:

Type	Description
FileNotFoundError	If any of the specified DLG files do not exist.