schrodinger.application.glide_ws.scoring_report module

Score-In-Place Report Script for Glide WS.

Copyright Schrodinger, LLC. All rights reserved.

exception schrodinger.application.glide_ws.scoring_report.WScoreReportError

Bases: Exception

Exceptions raised related to generation of Glide WS reports.

schrodinger.application.glide_ws.scoring_report.split_props_string(string)

schrodinger.application.glide_ws.scoring_report.format_value(value)

schrodinger.application.glide_ws.scoring_report.fixed_size_list(input_list, fixed_length)

schrodinger.application.glide_ws.scoring_report.listify(value)

schrodinger.application.glide_ws.scoring_report.make_formatted_table_from_lists(input_lists)

A basic implementation of the ‘tabular’ module Takes a list of lists, and generates a nice table

schrodinger.application.glide_ws.scoring_report.parse_cmd_arguments(cmd_args=None)

schrodinger.application.glide_ws.scoring_report.get_prop_type(prop)

class schrodinger.application.glide_ws.scoring_report.WScoreSipReport

Bases: object

__init__()

processInputPoses(pose_file, logger=<Logger scoring_report (INFO)>)

generateSipForPose(pose)

getSipTermTable(term_list, headers)

property sip_template

class schrodinger.application.glide_ws.scoring_report.WScoreSipTerm(pose=None, title=None, value=None, term_dict=None)

Bases: object

Generic WScoreSipTerm.

__init__(pose=None, title=None, value=None, term_dict=None)

property template_line_data

static createNewSipTerm(type, *a)

property lig_atoms

property prot_atoms

property prot_residues

property score_contribution

class schrodinger.application.glide_ws.scoring_report.PenaltyWScoreSipTerm(pose=None, title=None, value=None, term_dict=None)

Bases: schrodinger.application.glide_ws.scoring_report.WScoreSipTerm

WScoreSipTerms involving protein-ligand penalties

property template_line_data

class schrodinger.application.glide_ws.scoring_report.LigandStrainWScoreSipTerm(pose=None, title=None, value=None, term_dict=None)

Bases: schrodinger.application.glide_ws.scoring_report.WScoreSipTerm

WScoreSipTerms involving ligand-specific penalties

property template_line_data

class schrodinger.application.glide_ws.scoring_report.RewardWScoreSipTerm(pose=None, title=None, value=None, term_dict=None)

Bases: schrodinger.application.glide_ws.scoring_report.WScoreSipTerm

WScoreSipTerms involving rewards.

property template_line_data

class schrodinger.application.glide_ws.scoring_report.ReorgWScoreSipTerm(pose=None, title=None, value=None, term_dict=None)

Bases: schrodinger.application.glide_ws.scoring_report.WScoreSipTerm

WScoreSipTerms involving protein reorganization.

property template_line_data

class schrodinger.application.glide_ws.scoring_report.HbondWScoreSipTerm(pose=None, title=None, value=None, term_dict=None)

Bases: schrodinger.application.glide_ws.scoring_report.WScoreSipTerm

property template_line_data

class schrodinger.application.glide_ws.scoring_report.WaterDispWScoreSipTerm(pose=None, title=None, value=None, term_dict=None)

Bases: schrodinger.application.glide_ws.scoring_report.WScoreSipTerm

WScoreSipTerms involving water displacement rewards. Uses default template_line_data from parent class

class schrodinger.application.glide_ws.scoring_report.WScoreSipPose(ct, recep_ct)

Bases: object

Objects of this class hold data for a single pose from the WScore epv file. Of special note is the term_list, which is a list of the scoring terms contributing to the overall WScore

__init__(ct, recep_ct)

getTermList(props, ct)

addReorgTerms(prop_list)

addReorgTerm(name, value, term_dict, prop_list)

generateSummaryLine()

totalByType(term_class)

termsByType(term_class)