schrodinger.application.desmond.absolute_binding.restraint module

schrodinger.application.desmond.absolute_binding.restraint.prepare_ligand_restraints(st: schrodinger.structure.structure.Structure, ligand_asl: str, force_constants: List[float], sigmas: List[float], schedule_name: str) → str

Given a structure, return the dihedral restraint parameters encoded as a string. Note that properties are added to the structure to mark the atoms involved in the restraint.

Parameters:

• st – Simulation structure on which the restraints will be applied. This will be updated in place to add atom properties to mark the atoms involved in the restraint.
• ligand_asl – ASL to identify the ligand.
• force_constants – Force constants for the restraint at the lambda endpoints.
• sigmas – Sigma values for the restraint at the lambda endpoints.
• schedule_name – Name of the schedule associated with the restraint.

Returns:

The restraints encoded as a string.