schrodinger.application.livedesign.ld_utils module

schrodinger.application.livedesign.ld_utils.copy_structure_properties(rl_map, from_key, to_key, include_receptors)

For every ligand in a receptor-ligand map, copy the structure property value at key from_key to the structure property at the key to_key. Optionally do the same for the receptor structures.

Parameters:

• rl_map (data_classes.ReceptorLigandMap) – a receptor-ligand map
• from_key (str) – the source structure property key
• to_key (str) – the destination structure property key
• include_receptors (bool) – whether to also copy structure properties for the receptors in the map

schrodinger.application.livedesign.ld_utils.copy_structure_property_value(st, from_key, to_key)

For the supplied structure, copy the value of the structure property stored at from_key to to_key. The value at from_key will remain unchanged. This function should work as expected regardless of whether values at from_key or to_key are defined.

Parameters:

• st (structure.Structure) – a structure
• from_key (str) – the source structure property key
• to_key (str) – the destination structure property key

schrodinger.application.livedesign.ld_utils.build_receptor_ligand_map(structure_map, maestro_data_type)

Return a receptor-ligand map containing all of the structures in structure_map formatted according to the specified data type.

Note that the resulting map will not preserve the receptor keys from structure_map; because ligands and receptors are stored as pairs, the ligand key will instead be used in any scenario in which a receptor and ligand are paired.

Parameters:

• structure_map (dict(str, structure.Structure)) – a dictionary mapping string keys to ligand or receptor structures
• maestro_data_type (data_types.BaseMaestroData) – the data type used for formatting the receptor- ligand map

schrodinger.application.livedesign.ld_utils.get_prop_dicts_from_export_data(export_data_list)

Given a list of data_classes.ExportData objects, return a corresponding list of property dictionaries (when possible).

Parameters:export_data_list (list(data_classes.ExportData)) – a list of export data objects Returns:a list of property dictionaries. Property dictionary formatting should match the dictionary formatting required by the properties argument of LDClient.start_export_assay_and_pose_data(). Return type:list(dict(str, str))

schrodinger.application.livedesign.ld_utils.separate_complex(complex_st)

Given a receptor-ligand complex structure, separate the ligands from the receptors. Return a list of ‘receptor’ structures and a corresponding list of ligand structures. The receptors are the rest of the complex once the ligand has been removed.

Parameters:complex_st (structure.Structure) – a ligand-receptor complex Returns:a receptor list and corresponding ligand list Return type:tuple(list(structure.Structure), list(structure.Structure))