schrodinger.application.livedesign.ld_alogD_utils module

Utility functions for the alogD calculation.

schrodinger.application.livedesign.ld_alogD_utils.get_epik_info(epik_outfile: str, lig_status_dict: dict[str, str], logp_dict: dict[str, float]) → dict[str, dict[str, list | float | str | bool]]

Get the Epik state populations, charge, and logP for each ligand state

Parameters

• epik_outfile – Epik output structure file

• lig_status_dict – Dict from Corp ID to status

• logp_dict – Dict from Corp ID to logP values from input column

Returns

Dict containing the Epik info for each ligand

schrodinger.application.livedesign.ld_alogD_utils.calc_logd(populations: list[float], charges: list[float], logps: list[float | None], input_logp: float) → tuple[float, float, float]

Calculate the AlogD value for a ligand

Parameters

• populations – list of state populations

• charges – list of state charges

• logps – list of state logP values

• input_logp – logP value from the input column

Returns

AlogD value, logP value, population of neutral states

schrodinger.application.livedesign.ld_alogD_utils.get_logd_from_epik(epik_outfile: str, logp_dict: dict[str, float]) → dict[str, float | None]

Calculate the AlogD values for each ligand and get results list

Parameters

• epik_outfile – Epik output structure file

• logp_dict – Dict from Corp ID to logP values

Returns

List of result dictionaries