Module replica_sid_generator

Classes

[hide private]

FEPReport

FEPSimulationReport

ProteinReport

SmallMoleculeReport

Functions

[hide private]

determine_perturbation_type(cms_st, ref_ctid)
This method determines the type of perturbation is in the cms file

get_cov_lig_info(cms_st)
Find ligand residue ID for covalent ligand job

setup_alchem_properties(cms_st, _alchem_asl, perturbation_type, leg_type)
This method sets up all alchemical selections for different types of FEPs and respected perturbation legs.

parse_prm_tag(tag)
Given a prm tag, parse and return chain and residue ids.

get_ref_mut_indices(cms_st)
Returns: CT ids of ref and mut @rtype (int, int)

Variables

[hide private]

perturbation_TYPES = ['small_molecule', 'prm_ligand_selectivit...

__package__ = 'schrodinger.application.desmond'

Function Details

[hide private]

get_ref_mut_indices(cms_st)

Returns:: CT ids of ref and mut @rtype (int, int)

Variables Details

[hide private]

perturbation_TYPES

Value:

['small_molecule',
 'prm_ligand_selectivity',
 'prm_stability',
 'prm_affinity',
 'covalent_ligand']