schrodinger.application.desmond.fep_edge_data module¶

schrodinger.application.desmond.fep_edge_data.water_mol(respdb: str) → schrodinger.structure._structure.Structure¶: Return a water molecule CT.

schrodinger.application.desmond.fep_edge_data.tag_protein(proteinA, proteinB)¶

This is function was adopted from:: scisol.leadoptmap.protein_fep_mapper.tag_protein

This proceeds in several steps for mutation of protein A -> protein B Loop over all other atoms in the two full length proteins and assign 1:1 atom mapping. For the mutated residue, it might put some wrong numbers in, but it is fine as the correct value will later overwrite them.

Parameters

proteinA (structure) – protein A
proteinB (structure) – protein B

schrodinger.application.desmond.fep_edge_data.get_fep_simulation_details(*, complex_sid: Dict[str, object], solvent_sid: Dict[str, object]) → Dict[str, object]¶

schrodinger.application.desmond.fep_edge_data.get_residue_name(res: schrodinger.structure._structure.Residue) → str¶

class schrodinger.application.desmond.fep_edge_data.ResData(molnum, chain, name, number)¶

Bases: schrodinger.application.desmond.fep_edge_data.ResData

A class to store the molecule number, chain, name, and number of a residue

fullName()¶

Return a string of the residue data formatted as chain:resname_resnum

Returns: The formatted residue data
Return type: str

nameNum()¶

Return the residue name and number formatted as resname_resnum

Returns: The formatted residue data
Return type: str

class schrodinger.application.desmond.fep_edge_data.FEPTorsions(ark_sol=None, ark_cpx=None, sol_idx_offset=0, cpx_idx_offset=0)¶

Bases: object

Variables: NULL_Y_LIM – The default y min and max for plots which don’t contain torsion data
Vartype: tuple(int, int)

POT_NTICKS = 3¶

NULL_Y_LIM = (-1, 1)¶

Y_AXIS_SCALE = 1.05¶

__init__(ark_sol=None, ark_cpx=None, sol_idx_offset=0, cpx_idx_offset=0)¶

property sol_result¶

property cpx_result¶

property max_potential_energy¶

property potential_energy¶: Returns potential energy that’s offset to zero

property starting_conformation¶

Returns: the starting conformation’s torsion value, with a preference for the value in the complex. None if not found.
Return type: float or NoneType

property strain¶

Returns: the value (float) and standard deviation (float) tuples for torsion strain in the complex and solvent, i.e., ((cpx_val, cpx_std_dev), (sol_val, sol_st_dev)). If the complex or solution didn’t have torsion values None will be returned for the tuple in question
Return type: tuple

plot(ax, color='gray', for_print=False, pot_tick_pos='right', hist_tick_pos='Bottom')¶

class schrodinger.application.desmond.fep_edge_data.FEPTorsionsContainer(sol_torsions_sea_list, cpx_torsions_sea_list, sol_idx_offset=0, cpx_idx_offset=0, perturbation_type='small_molecule')¶

Bases: object

Class that stores torsions for a single ligand. These torsions are from both solvent and complex legs of the simulations, corresponding to a single lambda value.

__init__(sol_torsions_sea_list, cpx_torsions_sea_list, sol_idx_offset=0, cpx_idx_offset=0, perturbation_type='small_molecule')¶

property matched_tors¶

property unmatched_tors¶

property all_tors¶

property matched_total¶

property unmatched_total¶

property tors_total¶

class schrodinger.application.desmond.fep_edge_data.FEPEdgeData(complex_sea, solvent_sea, pv_st=None, atom_mapping=None, perturbation_type='small_molecule', ddg_corrections_map=None)¶

Bases: object

FEPEdgeData contains all the data related to an FEP perturbation. This includes both solvent and complex legs of the simulations as well as analysis results produced by SID.

__init__(complex_sea, solvent_sea, pv_st=None, atom_mapping=None, perturbation_type='small_molecule', ddg_corrections_map=None)¶

Parameters

complex_sea (sea) – SEA object with results pertaining to the complex leg of the FEP calculation
solvent_sea (sea) – SEA object with results pertaining to the solvent leg of the FEP calculation
pv_st (schrodinger.Structure) – PoseViewer file must contain 3 structures.. [receptor, lig1, lig2]; otherwise it’s None
atom_mapping (tuple(int, int)) – mapping of ligand2 to ligand1 atoms

rate(name: str) → schrodinger.application.desmond.fep_edge_data_classifier.Rating¶: Return rating for the FEP edge data with the given name. The valid names can be found in fep_edge_data_classifiers.py.

property fep_simulation_details¶

static get_smiles(st)¶: rtype: str return: Generate SMILES from a given ligand structure.

property atom_mapping¶

ligand1_fragments(offset_by_receptor_natoms=True)¶

ligand2_fragments(offset_by_receptor_natoms=True)¶

ligand1_sol_sid_rb_strain(stats=True)¶

ligand2_sol_sid_rb_strain(stats=True)¶

ligand1_cpx_sid_rb_strain(stats=True)¶

ligand2_cpx_sid_rb_strain(stats=True)¶

property ligand_torsions¶

Return type: (FEPTorsionsContainer object, FEPTorsionsContainer object)
Returns: FEPTorsionsContainer objects for lambda0 and lambda1.

ligand1_cpx_sid_waters(stats=True)¶

ligand2_cpx_sid_waters(stats=True)¶

ligand1_sol_sid_lighb(stats=True)¶

ligand2_sol_sid_lighb(stats=True)¶

ligand1_cpx_sid_lighb(stats=True)¶

ligand2_cpx_sid_lighb(stats=True)¶

ligand1_sol_sid_sasa(stats=True)¶

ligand2_sol_sid_sasa(stats=True)¶

ligand1_cpx_sid_sasa(stats=True)¶

ligand2_cpx_sid_sasa(stats=True)¶

ligand1_sol_sid_molsa(stats=True)¶

ligand2_sol_sid_molsa(stats=True)¶

ligand1_cpx_sid_molsa(stats=True)¶

ligand2_cpx_sid_molsa(stats=True)¶

ligand1_sol_sid_psa(stats=True)¶

ligand2_sol_sid_psa(stats=True)¶

ligand1_cpx_sid_psa(stats=True)¶

ligand2_cpx_sid_psa(stats=True)¶

ligand1_sol_sid_rgyr(stats=True)¶

ligand2_sol_sid_rgyr(stats=True)¶

ligand1_cpx_sid_rgyr(stats=True)¶

ligand2_cpx_sid_rgyr(stats=True)¶

ligand1_sol_sid_rmsd(stats=True)¶

ligand2_sol_sid_rmsd(stats=True)¶

ligand1_cpx_sid_rmsd(stats=True)¶

ligand2_cpx_sid_rmsd(stats=True)¶

get_ligand1_atom_dict()¶

get_ligand2_atom_dict()¶

property sse_limits_lambda0¶

property sse_limits_lambda1¶

property receptor_sid_rmsd_ligand_lambda0¶: ligand1 RMSD wrt the protein

property receptor_sid_rmsd_ligand_lambda1¶: ligand2 RMSD wrt the protein

static protein_residue(res)¶

Get data about the specified residue

Parameters: res (schrodinger.structure._Residue) – The residue object to get data from
Returns: A namedtuple containing the molecule number, chain, residue name, and residue number
Return type: ResData

property receptor_residue_sequence_list¶

Return a list of residue objects (ResData) in amino-to-carboxy order.

Returns: a list of residue objects, ordered N->C (amino to carboxy tails).
Return type: ResData

property receptor_residue_sequence_tags¶: A residue tag looks like this: A:THR_124 (Chain:resname_resnum) if chain is not defined, use ‘_’ (underscore) :return: a list of residue tags :rtype: residue_tag

property receptor_b_factor: List[float]¶: Return B factors grouped by residues using PDB tfactor values stored in the structure. If the PDB tfactor values are not present, return zeros.

property receptor_sid_rmsd_backbone_lambda0¶

property receptor_sid_rmsd_backbone_lambda1¶

property receptor_sid_rmsf_backbone_lambda0¶

property receptor_sid_rmsf_backbone_lambda1¶

property cpx_sid_lp_results¶

property pl_contact_data0¶: A dictionary containing PL interactions for lambda=0

property pl_contact_data1¶: A dictionary containing PL interactions for lambda=1

get_protein_residues_sequence_tags()¶

property pl_interaction_similarity_matrix0¶: Protein-ligand interactions similarity matrix for lambda=0 sys for all available frames.

property pl_interaction_similarity_matrix1¶: Protein-ligand interactions similarity matrix for lambda=1 sys for all available frames.

property fullsystem_ct¶

property cpx_sid_pl_results¶

property cpx_sid_protein_residues¶

A list of protein residues that interact with both ligand1 and ligand2 throughout the simulation

Return type: str
Returns: a list of protein tags that interact with both ligand1 and ligand2

property receptor_residues_interaction_ligand1¶: A list of preotein residues that interact just with ligand1 :rtype: list :return: list of protein residue tags

property receptor_residues_interaction_ligand2¶: A list of preotein residues that interact just with ligand2 :rtype: list :return: list of protein residue tags

property cpx_sid_trajectory_interval_ns¶

property sol_sid_trajectory_interval_ns¶

property cpx_sid_snapshot_times_ps¶

property sol_sid_snapshot_times_ps¶

property cpx_sid_number_of_frames¶

property sol_sid_number_of_frames¶

property leg1_name¶

property leg2_name¶

property sol_timestep_list¶

property cpx_timestep_list¶

property sol_timestep_interval¶

property cpx_timestep_interval¶

property sol_delta_g_sliding_err¶

property cpx_delta_g_sliding_err¶

property sol_delta_g_sliding¶

property cpx_delta_g_sliding¶

property sol_delta_g_reverse_err¶

property cpx_delta_g_reverse_err¶

property sol_delta_g_reverse¶

property cpx_delta_g_reverse¶

property sol_delta_g_forward_err¶

property cpx_delta_g_forward_err¶

property sol_delta_g_forward_dg¶

property cpx_delta_g_forward_dg¶

property sol_delta_g_forward_bootstrap_std¶

property cpx_delta_g_forward_bootstrap_std¶

property sol_delta_g_forward_analytical_std¶

property cpx_delta_g_forward_analytical_std¶

property sol_delta_g_forward_df_per_replica¶

property cpx_delta_g_forward_df_per_replica¶

property sol_delta_g_forward¶

property cpx_delta_g_forward¶

property sol_end_time_ns¶

property cpx_end_time_ns¶

property sol_start_time_ns¶

property cpx_start_time_ns¶

property receptor_charge¶

property receptor_total_heavy¶

property receptor_total_atom¶

property receptor_title¶

property receptor_total_residues_in_chains¶

property receptor_chain_names¶

property receptor_total_residues¶

property ligand1_total_fragments¶

property ligand2_total_fragments¶

property ligand1_mol_formula¶

property ligand2_mol_formula¶

property ligand1_charge¶

property ligand2_charge¶

property ligand1_alchemical_mols¶

property ligand2_alchemical_mols¶

property ligand1_alchemical_atom_total¶

property ligand2_alchemical_atom_total¶

property ligand1_atomic_mass¶

property ligand2_atomic_mass¶

property ligand1_rot_bonds¶

property ligand2_rot_bonds¶

property ligand1_total_hot¶

property ligand2_total_hot¶

property ligand1_total_heavy¶

property ligand2_total_heavy¶

property ligand1_total_atoms¶

property ligand2_total_atoms¶

property ligand1_cpx_asl¶

property ligand2_cpx_asl¶

property ligand1_sol_asl¶

property ligand2_sol_asl¶

property ligand1_pdb_name¶

property ligand2_pdb_name¶

property ligand1_smiles¶

property ligand2_smiles¶

static ligand_name(st)¶

property ligand1_name¶

property ligand2_name¶

property short_hash¶

property ligand1_hash¶

property ligand2_hash¶

property jobname¶

property delta_delta_g¶

property sol_delta_g¶

Returns: dG and its standard deviation
Return type: float, float

property ddg_corrections_map¶

property ddg_corrections_sum¶

property cpx_delta_g¶

Returns: dG and its standard deviation
Return type: float, float

property sol_total_replicas¶

property cpx_total_replicas¶

property sol_total_waters¶

property cpx_total_waters¶

property sol_total_atoms¶

property cpx_total_atoms¶

property sol_sim_time¶: Values returned in Ns (nanoseconds)

property cpx_sim_time¶: Values returned in Ns (nanoseconds)

property sol_temperature¶

property cpx_temperature¶

property sol_ff¶

property cpx_ff¶

property sol_ensemble¶

property cpx_ensemble¶

property sol_charge¶

property cpx_charge¶

property sol_user_restraint¶

property cpx_user_restraint¶

property sol_salt_molecules¶

property cpx_salt_molecules¶

property sol_salt_info¶

property cpx_salt_info¶

property receptor_st¶: Returns receptor structure

property ligand1_st¶: Returns ligand_1 structure

property ligand2_st¶: Returns ligand_2 structure

property sol_rest_exchanges¶

property cpx_rest_exchanges¶

class schrodinger.application.desmond.fep_edge_data.PRMEdgeData(complex_sea, solvent_sea, pv_st=None, atom_mapping=None, perturbation_type='small_molecule', frag_atom_mapping=None)¶

Bases: schrodinger.application.desmond.fep_edge_data.FEPEdgeData

PRMEdgeData is an object that stores Protein Residue Mutation related data. And inherits from FEPEdgeData.

__init__(complex_sea, solvent_sea, pv_st=None, atom_mapping=None, perturbation_type='small_molecule', frag_atom_mapping=None)¶

Parameters

complex_sea (sea) – SEA object with results pertaining to the complex leg of the FEP calculation
solvent_sea (sea) – SEA object with results pertaining to the solvent leg of the FEP calculation
pv_st (schrodinger.Structure) – PoseViewer file must contain 2 or 3 structures. [receptor, lig1, lig2]; otherwise it’s None
atom_mapping (int, int) – mapping of ligand2 to ligand1 atoms
frag_atom_mapping (int, int) – mapping of frag1 and frag2 atoms

property wt_st¶: Returns full structure of a WT protein

property mut_st¶: Returns full structure of a mutated protein

property ligand1_st¶: Returns ligand_1 structure

property ligand2_st¶: Returns ligand_2 structure

property receptor_st¶: Returns receptor structure

property wt_frag_st¶

property mut_frag_st¶

property solvent_fullsystem_ct¶

property ligand_st_mol_formula¶

property prm_name¶

property residue_names¶

property receptor_sid_rmsf_backbone_lambda0¶

property receptor_sid_rmsf_backbone_lambda1¶

property ligand_torsions¶

Return type: (FEPTorsionsContainer object, FEPTorsionsContainer object)
Returns: FEPTorsionsContainer objects for lambda0 and lambda1.

static peptide_name(st)¶

property wt_name¶

property mut_name¶

property wt_residue_sequence_list¶

Return a list of residue objects (ResData) in amino-to-carboxy order.

Returns: a list of residue objects, ordered N->C (amino to carboxy tails).
Return type: ResData

property wt_residue_sequence_tags¶: A residue tag looks like this: A:THR_124 (Chain:resname_resnum) if chain is not defined, use ‘_’ (underscore) :return: a list of residue tags :rtype: residue_tag

property mut_residue_sequence_list¶

Return a list of residue objects (ResData) in amino-to-carboxy order.

Returns: a list of residue objects, ordered N->C (amino to carboxy tails).
Return type: ResData

property mut_residue_sequence_tags¶: A residue tag looks like this: A:THR_124 (Chain:resname_resnum) if chain is not defined, use ‘_’ (underscore) :return: a list of residue tags :rtype: residue_tag

get_protein_residues_sequence_tags()¶

property cpx_sid_lp_results¶

property atom_mapping¶

class schrodinger.application.desmond.fep_edge_data.CovalentFEPEdgeData(complex_sea, solvent_sea, pv_st=None, sol_st=None, atom_mapping=None, perturbation_type='small_molecule', frag_atom_mapping=None)¶

Bases: schrodinger.application.desmond.fep_edge_data.FEPEdgeData

This object stores covalent FEP related data.

__init__(complex_sea, solvent_sea, pv_st=None, sol_st=None, atom_mapping=None, perturbation_type='small_molecule', frag_atom_mapping=None)¶

Parameters

complex_sea (sea) – SEA object with results pertaining to the complex leg of the FEP calculation
solvent_sea (sea) – SEA object with results pertaining to the solvent leg of the FEP calculation
pv_st (schrodinger.Structure) – PoseViewer file must contain 2 structures. [complex1, complex2]; otherwise it’s None
sol_st (solvent fragments tuple) – (schrodinger.Structure, schrodinger.Structure)
atom_mapping (int, int) – mapping of ligand2 to ligand1 atoms
frag_atom_mapping (int, int) – mapping of frag1 and frag2 atoms

property wt_st¶: Returns full structure of a WT protein

property mut_st¶: Returns full structure of a mutated protein

property receptor_st¶: Returns receptor structure

property ligand1_cpx_st¶

property ligand2_cpx_st¶

property ligand1_st¶: Returns ligand_1 structure

property ligand2_st¶: Returns ligand_2 structure

property solvent_fullsystem_ct¶

property receptor_sid_rmsf_backbone_lambda0¶

property receptor_sid_rmsf_backbone_lambda1¶

property ligand_torsions¶

Return type: (FEPTorsionsContainer object, FEPTorsionsContainer object)
Returns: FEPTorsionsContainer objects for lambda0 and lambda1.

property receptor_title¶

property cpx_sid_lp_results¶

get_ligand1_atom_dict()¶

get_ligand2_atom_dict()¶

property atom_mapping¶

Return atom mapping for both ligand fragment that is used in the SID calculation. Ligands used in the solvent leg are different than those used in the complex leg. The difference is:

Complex leg – we use the side chain of the attached residue plus the ligand.

Solvent leg – we use the peptide plus the ligand.

Returns: atom mapping for ligand1 and ligand2. The values should
Return type: (list, list)

class schrodinger.application.desmond.fep_edge_data.MetalloproteinEdgeData(complex_sea, solvent_sea, pv_st=None, atom_mapping=None, perturbation_type='metalloprotein')¶

Bases: schrodinger.application.desmond.fep_edge_data.FEPEdgeData

This object stores Metalloprotein FEP related data.

__init__(complex_sea, solvent_sea, pv_st=None, atom_mapping=None, perturbation_type='metalloprotein')¶

Parameters

complex_sea (sea) – SEA object with results pertaining to the complex leg of the FEP calculation
solvent_sea (sea) – SEA object with results pertaining to the solvent leg of the FEP calculation
pv_st (schrodinger.Structure) – PoseViewer file must contain 3 structures.. [receptor, lig1, lig2]; otherwise it’s None
atom_mapping (Dict[int, int]) – mapping of ligand2 to ligand1 atoms

property fullsystem_ct¶

Return type: schrodinger.structure.Structure
Returns: The full system structure.

property receptor_st¶

Return type: schrodinger.structure.Structure
Returns: The receptor structure.

property ligand1_st¶

Return type: schrodinger.structure.Structure
Returns: The ligand1 structure.

property ligand2_st¶

Return type: schrodinger.structure.Structure
Returns: The ligand2 structure.

property ligand_torsions¶

Return type: (FEPTorsionsContainer object, FEPTorsionsContainer object)
Returns: FEPTorsionsContainer objects for lambda0 and lambda1.

property receptor_sid_rmsf_backbone_lambda0¶

Return type: List[float]
Returns: The RMSF for each receptor residue in lambda0.

property receptor_sid_rmsf_backbone_lambda1¶

Return type: List[float]
Returns: The RMSF for each receptor residue in lambda1.

class schrodinger.application.desmond.fep_edge_data.AbFEPEdgeData(complex_sea, solvent_sea, pv_st=None, atom_mapping=None, perturbation_type='absolute_binding', ddg_corrections_map=None)¶

Bases: schrodinger.application.desmond.fep_edge_data.FEPEdgeData

This object stores Absolute Binding FEP related data.

__init__(complex_sea, solvent_sea, pv_st=None, atom_mapping=None, perturbation_type='absolute_binding', ddg_corrections_map=None)¶

Parameters

complex_sea (sea) – SEA object with results pertaining to the complex leg of the FEP calculation
solvent_sea (sea) – SEA object with results pertaining to the solvent leg of the FEP calculation
pv_st (schrodinger.Structure) – PoseViewer file must contain 3 structures, [receptor, lig1, lig2]
atom_mapping (Dict[int, int]) – mapping of ligand2 to ligand1 atoms

See FEPEdgeData for definitions of other parameters.

property fullsystem_ct¶

Return type: schrodinger.structure.Structure
Returns: The full system structure.

property receptor_st¶

Return type: schrodinger.structure.Structure
Returns: The receptor structure.

property ligand1_st¶

Return type: schrodinger.structure.Structure
Returns: The ligand1 structure.

property ligand2_st¶

Return type: schrodinger.structure.Structure
Returns: The ligand2 structure.

property ligand_torsions¶

Return type: (FEPTorsionsContainer object, FEPTorsionsContainer object)
Returns: FEPTorsionsContainer objects for lambda0 and lambda1.

property ligand1_hash¶

property delta_delta_g¶

property cpx_sid_protein_residues¶: A list of protein residues that interact with both ligand1 throughout the simulation :rtype: str :return: a list of protein tags that interact with ligand1

schrodinger.application.desmond.fep_edge_data.shorten_name(name: str) → str¶

class schrodinger.application.desmond.fep_edge_data.SolubilityFEPEdgeData(st, hydration_sea, sublimation_sea_list)¶

Bases: object

__init__(st, hydration_sea, sublimation_sea_list)¶

hyd_sid_rmsd(stats=True)¶

sub_sid_rmsd(stats=True)¶

hyd_sid_sasa(stats=True)¶

sub_sid_sasa(stats=True)¶

hyd_sid_psa(stats=True)¶

sub_sid_psa(stats=True)¶

hyd_sid_molsa(stats=True)¶

sub_sid_molsa(stats=True)¶

hyd_sid_rgyr(stats=True)¶

sub_sid_rgyr(stats=True)¶

sub_interactions(stats=True)¶

property mol_st¶

property mol_torsions¶

Return type: List(FEPTorsionsContainer)
Returns: each element in the list will contain (hyd, subX) tuplet.

property sub_sid_trajectory_interval_ns¶

property hyd_sid_trajectory_interval_ns¶

property sub_sid_snapshot_times_ns¶

property hyd_sid_snapshot_times_ns¶

property sub_sid_number_of_frames¶

property hyd_sid_number_of_frames¶

property leg1_name¶

property leg2_name¶

property leg2_names¶

property leg2_names_short¶

property hyd_delta_g_sliding_err¶

property sub_delta_g_sliding_err¶

property hyd_delta_g_sliding¶

property sub_delta_g_sliding¶

property hyd_delta_g_reverse_err¶

property sub_delta_g_reverse_err¶

property hyd_delta_g_reverse¶

property sub_delta_g_reverse¶

property hyd_delta_g_forward_err¶

property sub_delta_g_forward_err¶

property hyd_delta_g_forward¶

property sub_delta_g_forward¶

property hyd_delta_g_forward_bootstrap_std¶

property sub_delta_g_forward_bootstrap_std¶

property hyd_delta_g_forward_analytical_std¶

property sub_delta_g_forward_analytical_std¶

property hyd_delta_g_forward_df_per_replica¶

property sub_delta_g_forward_df_per_replica¶

property hyd_end_time_ns¶

property sub_end_time_ns¶

property hyd_start_time_ns¶

property sub_start_time_ns¶

property hyd_mol_number¶

property sub_mol_number¶

property mol_total_rot_bonds¶

property mol_total_fragments¶

property mol_formula¶

property mol_charge¶

property mol_atomic_mass¶

property mol_total_heavy¶

property mol_total_atoms¶

property mol_pdb_name¶

property mol_smiles¶

property mol_name¶

property short_hash¶

property mol_hash¶

property jobname¶

property solubility_dg¶

property sub_median_delta_g¶: Return the median of solubility legs dG

property hyd_delta_g¶

Returns: dG and its standard deviation
Return type: float, float

property sub_delta_g¶

Returns: dG and its standard deviation
Return type: float, float

property hyd_total_replicas¶

property sub_total_replicas¶

property hyd_total_waters¶

property sub_total_waters¶

property hyd_total_atoms¶

property sub_total_atoms¶

property hyd_sim_time¶: Values returned in Ns (nanoseconds)

property sub_sim_time¶: Values returned in Ns (nanoseconds)

property hyd_temperature¶

property sub_temperature¶

property hyd_ff¶

property sub_ff¶

property hyd_ensemble¶

property sub_ensemble¶

property hyd_charge¶

property sub_charge¶

property hyd_rest_exchanges¶

property sub_rest_exchanges¶

schrodinger.application.desmond.fep_edge_data.parse_sid(obj_sea)¶

schrodinger.application.desmond.fep_edge_data.parse_sea(sea_obj)¶: Given an ark object, parse the data

schrodinger.application.desmond.fep_edge_data.get_ticks(min_val, max_val, num_ticks)¶

Return tick values and labels for an axis with the given min and max

Parameters

min_val (float) – The minimum value on the axis
max_val (float) – The maximum value on the axis
num_ticks (int) – How many ticks to use on the axis

Returns

tick values and tick labels

Return type

list[float], list[str]