Constants Generator

CCD Bond Constants Generator

This module provides functionality to generate Python constants files from Chemical Component Dictionary (CCD) data using the CCDDataManager.

class hbat.ccd.constants_generator.CCDConstantsGenerator(ccd_manager: CCDDataManager)

Bases: object

Generates Python constants files from CCD bond data.

This class uses the CCDDataManager to extract bond information and generate properly formatted Python constants files for use in HBAT.

__init__(ccd_manager: CCDDataManager)

Initialize the constants generator.

Parameters:

ccd_manager – Initialized CCDDataManager instance

write_residue_bonds_constants(residue_list: List[str], output_path: str = None) → bool

Generate a Python constants file with residue bond information.

Parameters:

• residue_list – List of residue codes to include in constants

• output_path – Output file path (defaults to constants/residue_bonds.py)

Returns:

True if successful, False otherwise

generate_analysis_report(residue_list: List[str]) → Dict

Generate a comprehensive analysis report for the given residues.

Parameters:

residue_list – List of residue codes to analyze

Returns:

Dictionary containing analysis summary

print_analysis_report(report: Dict)

Print a formatted analysis report.

Parameters:

report – Report dictionary from generate_analysis_report