Package schrodinger

This is the top level package for all Schrodinger modules.

The main modules of interest are schrodinger.structure and the ones in the schrodinger.structutils package.

The Python Module Overview included with the Schrodinger distribution gives an expository introduction to the Schrodinger Python API. It is available from the Help -> Python Module Overview... link in Maestro, or from the $SCHRODINGER/docs/python_api/overview.html file.

If you have questions about the API, please contact us at help@schrodinger.com.

Version: 40023

Submodules

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schrodinger.analysis: A package for analysis modules.
- schrodinger.analysis.enrichment: A module for calculating Enrichment Factors and reporting on the effectiveness of a ligand database screen seeded with known actives.
schrodinger.antibody_db_manage_gui: Script used to create and add structures to an antibody database, remove structures and edit properties.
schrodinger.application: A package for application specific modules.
- schrodinger.application.bioluminate
  - schrodinger.application.bioluminate.actions
    - schrodinger.application.bioluminate.actions.configs
    - schrodinger.application.bioluminate.actions.factory: Contains Qt actions specific to the BioLuminate application.
    - schrodinger.application.bioluminate.actions.icons
  - schrodinger.application.bioluminate.antibody
    - schrodinger.application.bioluminate.antibody.management: Module for tools to manage the antibody database
    - schrodinger.application.bioluminate.antibody.utils: Useful classes and functions for working with Antibodies
  - schrodinger.application.bioluminate.antibody_utils: Useful classes and functions for working with Antibodies
  - schrodinger.application.bioluminate.bwidgets: Collection of widgets common to multiple BioLuminate panels.
  - schrodinger.application.bioluminate.license: Contains a class License that allows easy licensing of BioLuminate scripts
  - schrodinger.application.bioluminate.pml_menus: The module that creates the actions and menus for the Pymol-like interface of BioLuminate.
  - schrodinger.application.bioluminate.propfilter: This contains a QDialog class that allows the user to define criteria to filter properties by.
  - schrodinger.application.bioluminate.propfilter_ui
  - schrodinger.application.bioluminate.protein: $Revision: 0.0 $
  - schrodinger.application.bioluminate.protein_report_widget: Analyzes the quality of the structure in the workspace in terms of bond length, bond angles, dihedral values, peptide geometry, and other quantities.
  - schrodinger.application.bioluminate.protein_structure_quality: View the Ramachandran plot and Protein Report in a way that is interactive with the workspace.
  - schrodinger.application.bioluminate.protein_structure_quality_ui
  - schrodinger.application.bioluminate.sliderchart: Tools for using matplotlib charts.
  - schrodinger.application.bioluminate.ssv
    - schrodinger.application.bioluminate.ssv.toolbars: Toolbars for the SimplifiedSequenceViewer
    - schrodinger.application.bioluminate.ssv.viewer: The simplified version of the sequence viewer used in the MSV.
- schrodinger.application.canvas: A package that contains Canvas functionality.
  - schrodinger.application.canvas.base: Base python wrappers to the Canvas C++ libraries.
  - schrodinger.application.canvas.cluster: Canvas clustering functionality.
  - schrodinger.application.canvas.clustergui: Canvas clustering functionality that uses GUI libraries
  - schrodinger.application.canvas.driverutils: Utility functions for writing Canvas drivers in python.
  - schrodinger.application.canvas.fingerprint: Higher-level wrappers to the Canvas Fingerprint generation and manipulation classes.
  - schrodinger.application.canvas.fingerprintgui: Higher-level wrappers to the Canvas Fingerprint generation and manipulation classes with GUI components.
  - schrodinger.application.canvas.similarity: Support for Canvas fingerprint similarity operations.
  - schrodinger.application.canvas.similaritygui: Support for Canvas fingerprint similarity operations that use GUI components.
  - schrodinger.application.canvas.utils: Canvas utility functions.
- schrodinger.application.combiglide
  - schrodinger.application.combiglide.corehop: This module contains classes and functions for Core Hopping.
  - schrodinger.application.combiglide.utils: This module contains the utility functions for CombiGlide.
- schrodinger.application.desmond: Desmond-related modules.
  - schrodinger.application.desmond.ana: Tools for various Desmond-related analyses.
  - schrodinger.application.desmond.antlr3: @package antlr3 @brief ANTLR3 runtime package
    - schrodinger.application.desmond.antlr3.compat: Compatibility stuff
    - schrodinger.application.desmond.antlr3.constants: ANTLR3 runtime package
    - schrodinger.application.desmond.antlr3.debug
    - schrodinger.application.desmond.antlr3.dfa: ANTLR3 runtime package
    - schrodinger.application.desmond.antlr3.dottreegen: @package antlr3.dottreegenerator @brief ANTLR3 runtime package, tree module
    - schrodinger.application.desmond.antlr3.exceptions: ANTLR3 exception hierarchy
    - schrodinger.application.desmond.antlr3.extras: @package antlr3.dottreegenerator @brief ANTLR3 runtime package, tree module
    - schrodinger.application.desmond.antlr3.main: ANTLR3 runtime package
    - schrodinger.application.desmond.antlr3.recognizers: ANTLR3 runtime package
    - schrodinger.application.desmond.antlr3.streams: ANTLR3 runtime package
    - schrodinger.application.desmond.antlr3.tokens: ANTLR3 runtime package
    - schrodinger.application.desmond.antlr3.tree: @package antlr3.tree @brief ANTLR3 runtime package, tree module
    - schrodinger.application.desmond.antlr3.treewizard: @package antlr3.tree @brief ANTLR3 runtime package, treewizard module
  - schrodinger.application.desmond.autopartition: A module to provide multiset partition, combination and processor topology decomposition.
  - schrodinger.application.desmond.cmj: This module provides fundamental facilities for writing a multisim driver script, for writing multisim concrete stage classes, and for dealing with protocol files.
  - schrodinger.application.desmond.cms: Classes and functions for dealing with *.cms files.
  - schrodinger.application.desmond.config: Utilities for handling Desmond config files.
  - schrodinger.application.desmond.cwidget: Widgets used mainly in Desmond and MCPRO+ panels.
  - schrodinger.application.desmond.destro
  - schrodinger.application.desmond.energygroup: Module for calculating and retriving energy components from Desmond's vrun program.
  - schrodinger.application.desmond.enhanced_sampling
    - schrodinger.application.desmond.enhanced_sampling.FcnTypes
    - schrodinger.application.desmond.enhanced_sampling.mexpLexer
    - schrodinger.application.desmond.enhanced_sampling.mexpParser
  - schrodinger.application.desmond.enhsamp
  - schrodinger.application.desmond.envir: Commonly used Desmond environment variables.
  - schrodinger.application.desmond.fep_gui: A FEP setup panel that supports both the Desmond and the MCPRO+ simulation engines.
  - schrodinger.application.desmond.fepana: Tools for various FEP-related analyses.
  - schrodinger.application.desmond.ffiostructure: The central interface for reading and editing Maestro format chemical sructures with force field data.
  - schrodinger.application.desmond.framesettools
  - schrodinger.application.desmond.gaussian_filter: Create and filter 3D histogram with gaussian function.
  - schrodinger.application.desmond.gchart: Tools for using google chart.
  - schrodinger.application.desmond.generictrajectory: The generic trajectory module provides an interface to the unified trajectory reader object.
  - schrodinger.application.desmond.gui: GUI code for the Desmond panels.
  - schrodinger.application.desmond.guide: A primitive workflow widget called Guide.
  - schrodinger.application.desmond.icon: Various panels for FEP calculations for Desmond applications.
  - schrodinger.application.desmond.maestro: A collection of numerous useful functions and classes for working with Maestro.
  - schrodinger.application.desmond.mdkey: Functions for initializing, reading, and writing Desmond parameters.
  - schrodinger.application.desmond.measurement: A class for simple arithmetic with uncertainty.
  - schrodinger.application.desmond.meta: Module for all metadynamics backend functionality
  - schrodinger.application.desmond.mplchart: Tools for using matplotlib charts.
  - schrodinger.application.desmond.multisimstartup: Multisim startup script.
  - schrodinger.application.desmond.periodicfix
  - schrodinger.application.desmond.picklejar: Facilities for pickling objects that are otherwise uneasy to pickle, e.g., class attributes.
  - schrodinger.application.desmond.predict_remd_temp: A script for predicting temperature profile for REMD simulations.
  - schrodinger.application.desmond.remd: Utilities for REMD.
  - schrodinger.application.desmond.repair_cms: Collection of modules to repair structures to be used for desmond simulation
  - schrodinger.application.desmond.simulation_block_data: Block data calculation script.
  - schrodinger.application.desmond.simulation_block_test: Block data analysis script.
  - schrodinger.application.desmond.stage: Various multisim concrete stage classes.
  - schrodinger.application.desmond.struc: A collection of miscellaneous molecular-structure-related functions.
  - schrodinger.application.desmond.system_builder_inp: A script to create a system builder input file.
  - schrodinger.application.desmond.system_builder_util: The script truncates protein beyond truncate_distance from ligand atoms, restrain remaining protein heavy atoms beyond restrain_distance from ligand atoms, and solvate it by solvent_buffer distance.
  - schrodinger.application.desmond.systype: Facilities for detecting type of model systems.
  - schrodinger.application.desmond.table: A table widget.
  - schrodinger.application.desmond.util: Utility functions and classes that may make your coding life easier and cleaner.
- schrodinger.application.glide: Glide-related modules.
  - schrodinger.application.glide.ensemble_selection: This module selects the best ensembles of a specified size from a cross-docking experiment.
  - schrodinger.application.glide.glide: Classes for creating Grid Generation and Ligand Docking DICE (Impact) input files from user-friendly keyword/value pairs.
  - schrodinger.application.glide.glideanalysis: Functions and classes for calculating Glide Docking Enrichment Factors and creating sorted pose libraries.
  - schrodinger.application.glide.liaison_lsbd: Liaison class from the lsbd driver.
  - schrodinger.application.glide.newxp_reorg_fit: Functions and classes for fitting the protein reorganization energy for newXP Glide
  - schrodinger.application.glide.poseviewconvert: Functions for creating or converting pose viewer files.
  - schrodinger.application.glide.xp6classes: Classes (and top-level logging function) to generate and store data for the Glide "New XP" protocol, for a single protein-ligand complex.
  - schrodinger.application.glide.xpdes: Classes for reading and writing Glide XP Descriptor (.xpdes) files.
- schrodinger.application.inputconfig: A modified version of the configobj module.
- schrodinger.application.jaguar: Jaguar-related modules.
  - schrodinger.application.jaguar.constants: Constants used in unit conversion.
  - schrodinger.application.jaguar.input: Functions and classes for reading and creating Jaguar input files.
  - schrodinger.application.jaguar.mmjag: A wrapper to the C mmjag functions.
  - schrodinger.application.jaguar.output: Classes for parsing Jaguar output files and accessing output properties programmatically.
  - schrodinger.application.jaguar.scan: Support functions and classes for Jaguar scans.
  - schrodinger.application.jaguar.utils: Jaguar utility functions.
- schrodinger.application.lid: A package containing Ligand Interaction modules.
  - schrodinger.application.lid.lid2d: A package containing Ligand Interaction modules.
  - schrodinger.application.lid.lid_savedialog_ui
  - schrodinger.application.lid.ligand_interaction_diagram: Copyright Schrodinger, LLC.
  - schrodinger.application.lid.ligand_interaction_diagram_gui
  - schrodinger.application.lid.ligand_interaction_diagram_rc
  - schrodinger.application.lid.ligand_interaction_diagram_test
  - schrodinger.application.lid.ligand_interaction_diagram_ui
- schrodinger.application.macromodel: MacroModel-related modules.
  - schrodinger.application.macromodel.apps: Functions that combine macromodel.utils and macromodel.tools to create mini-applications and workflows.
  - schrodinger.application.macromodel.input: Facilities for reading and writing simplified MacroModel input files.
  - schrodinger.application.macromodel.paraUtils: Copyright Schrodinger, LLC.
  - schrodinger.application.macromodel.tools: Useful functions for setting up MacroModel jobs.
  - schrodinger.application.macromodel.utils: Utilities for writing MacroModel com, sbc, and hst (native input) files.
- schrodinger.application.mcpro: MCPRO+ modules.
  - schrodinger.application.mcpro.ddg
  - schrodinger.application.mcpro.fep
  - schrodinger.application.mcpro.guide: A simple workflow widget.
  - schrodinger.application.mcpro.lrm
  - schrodinger.application.mcpro.mc
  - schrodinger.application.mcpro.mini
  - schrodinger.application.mcpro.modelsystemwizard
  - schrodinger.application.mcpro.perturbations: Classes for dealing with graphs for constructing optimal FEP pathways.
  - schrodinger.application.mcpro.read_output: Class to read summary/monitor file.
  - schrodinger.application.mcpro.residuetools: Classes for manipulating residues.
  - schrodinger.application.mcpro.solvent
  - schrodinger.application.mcpro.writeinputs: Classes for writing input.
  - schrodinger.application.mcpro.zmat: Z-matrix classes and functions.
- schrodinger.application.medchem
  - schrodinger.application.medchem.property: Functions for computing medchem properties.
- schrodinger.application.moldescriptors: A Python script that computes molecular indices for each input structure in the input file.
- schrodinger.application.mopac: Functions for running MOPAC calculations and parsing results.
- schrodinger.application.phase: Phase-related modules.
  - schrodinger.application.phase.hypothesis: Module for reading and writing Phase hypotheses.
- schrodinger.application.prepwizard: Shared functionality between PrepWizard GUI and command-line PrepWizard.
- schrodinger.application.prime: Modules for dealing with Prime.
  - schrodinger.application.prime.input: A class for reading and writing Prime simplified input files.
  - schrodinger.application.prime.primefix: Functions and classes for Prime molecule preparation.
- schrodinger.application.qsite
  - schrodinger.application.qsite.input: Module for reading and writing QSite input files.
  - schrodinger.application.qsite.output: A class for parsing of QSite output files.
- schrodinger.application.report2d: Utilities for generating PDF and HTML 2D report files.
- schrodinger.application.ska: Core routines for wrapping SKA backend.
- schrodinger.application.utils
- schrodinger.application.vsw
  - schrodinger.application.vsw.input
  - schrodinger.application.vsw.pipeutils
  - schrodinger.application.vsw.stages: Pipeline stage modules used by VSW and QPLD.
    - schrodinger.application.vsw.stages.combine
    - schrodinger.application.vsw.stages.convert
    - schrodinger.application.vsw.stages.filtering
    - schrodinger.application.vsw.stages.gencodes
    - schrodinger.application.vsw.stages.glide
    - schrodinger.application.vsw.stages.ligprep
    - schrodinger.application.vsw.stages.macromodel
    - schrodinger.application.vsw.stages.mmgbsa
    - schrodinger.application.vsw.stages.phase
    - schrodinger.application.vsw.stages.prime
    - schrodinger.application.vsw.stages.prime'
    - schrodinger.application.vsw.stages.pull
    - schrodinger.application.vsw.stages.qikprop
    - schrodinger.application.vsw.stages.qsite
    - schrodinger.application.vsw.stages.rmsd
    - schrodinger.application.vsw.stages.semiemp
  - schrodinger.application.vsw.vswinput: Class for writing VSW (not general Pipeline) input files.
- schrodinger.application.watermap: WaterMap-related modules.
  - schrodinger.application.watermap.utils: General WaterMap utilities
  - schrodinger.application.watermap.watermap_inp: This is a class that generates watermap input files and runs them through jobcontrol.
  - schrodinger.application.watermap.watermap_scoring
schrodinger.graphics3d: Various classes for drawing 3D objects in the Maestro workspace via OpenGL.
- schrodinger.graphics3d.arrow: OpenGL arrows.
- schrodinger.graphics3d.box: OpenGL boxes.
- schrodinger.graphics3d.common: Utility functions for the graphics3d package.
- schrodinger.graphics3d.lines: OpenGL lines.
- schrodinger.graphics3d.polygon: OpenGL polygons.
- schrodinger.graphics3d.polyhedron: The polyhedron module allows creation and drawing of polyhedra.
- schrodinger.graphics3d.quadrilateral: OpenGL quadrilaterals.
- schrodinger.graphics3d.sphere: OpenGL spheres.
schrodinger.infra: Infrastructure modules, including wrappers to basic mmlib types.
- schrodinger.infra._licensing
- schrodinger.infra._ska
- schrodinger.infra.ark: Python interface for Ark
- schrodinger.infra.canvas
- schrodinger.infra.canvas2d
- schrodinger.infra.licensing
- schrodinger.infra.mm: Python-level wrappers for the SWIG-wrapped C and C++ functions.
- schrodinger.infra.mmbitset: A pythonic wrapper for the mmbs library, providing access to bitsets.
- schrodinger.infra.mmerr: Utility functions for the mmerr library.
- schrodinger.infra.mmim: Wrapper classes and functions for dealing with the MMIM library, which is used to read & write Impact and QSite input files.
- schrodinger.infra.mminit: A class to assist in initialization and termination of mmlibs.
- schrodinger.infra.mmlist: A wrapper for the mmlist mmlib.
- schrodinger.infra.mmobject: A base class for creation of garbage collected, object-oriented wrappers of the mmlibs.
- schrodinger.infra.mopac: This module 'mopac' is auto-generated with f2py (version:2).
- schrodinger.infra.propedit: Support functions for Structure property manipulation functions in the propeditor script.
- schrodinger.infra.table: A pythonic wrapper to an mmlibs mmtable object.
- schrodinger.infra.util: General infrastructure level utilities.
schrodinger.job: Functionality for running programs under Job Control and accessing Job Control features.
- schrodinger.job.app: A base class for applications that can be run under job control.
- schrodinger.job.hunt_cache
- schrodinger.job.jobcontrol: Core job control for python.
- schrodinger.job.launcher: A class for launching individual executables under job control.
- schrodinger.job.queue: A class for running multiple jobs under job control.
- schrodinger.job.remote_command
- schrodinger.job.timestamp
- schrodinger.job.util: Job Control utilities.
schrodinger.maestro: Modules that allow for interaction with Maestro.
- schrodinger.maestro.maestro: Core functions for interaction with Maestro.
schrodinger.pipeline: Modules for the Pipeline mechanism used by VSW & QPLD.
- schrodinger.pipeline.input: Classes for writing Pipeline input files.
- schrodinger.pipeline.pipeio: Core Pipeline I/O classes (Structures, Grid, and Text, and PhaseDB).
- schrodinger.pipeline.pipeline: Classes for running pipelines.
- schrodinger.pipeline.pipeutils: Shared functions for Pipeline stages.
- schrodinger.pipeline.stage: Base classes for Pipeline stages.
- schrodinger.pipeline.stages: Pipeline stage modules used by VSW and QPLD.
  - schrodinger.pipeline.stages.combine: Core stages for Pipeline mechanism.
  - schrodinger.pipeline.stages.convert: Stage for converting structure files from one format to another.
  - schrodinger.pipeline.stages.filtering: Stages related to filtering structures.
  - schrodinger.pipeline.stages.gencodes: Stage for generating and storing codes for ligands/compounds and variants.
  - schrodinger.pipeline.stages.glide: Glide Docking & Gridgen stages.
  - schrodinger.pipeline.stages.ligprep: Stages for running LigPrep.
  - schrodinger.pipeline.stages.macromodel: Stages for running MacroModel jobs.
  - schrodinger.pipeline.stages.mmgbsa: Obsolete module, for backward-compatability.
  - schrodinger.pipeline.stages.phase: Stages for managing Phase databases.
  - schrodinger.pipeline.stages.prime: A stage for running Prime jobs.
  - schrodinger.pipeline.stages.pull: A stage for extracting a subset of ligands/compounds.
  - schrodinger.pipeline.stages.qikprop: A stage for running QikProp jobs.
  - schrodinger.pipeline.stages.qsite: A stage for running QSite jobs.
  - schrodinger.pipeline.stages.rmsd: A stage for calculating RMSDs for structures in two sets.
  - schrodinger.pipeline.stages.semiemp: Stage for running semi-empirical jobs.
schrodinger.project: A module for accessing and modifying a Maestro Project.
schrodinger.protein: Protein related modules, including functionality for analysis and manipulation.
- schrodinger.protein.analysis: A class for diagnosing and reporting common structural problems of protein complexes.
- schrodinger.protein.assignment: Module for optimizing hydroxyl, thiol and water orientiations, Chi-flips of asparagine, glutamine and histidine, and protonation states of aspartic acid, glutamic acid, and histidine.
- schrodinger.protein.captermini: Module for capping uncapped terminal residues in a protein structure by adding NME or ACE caps as appropriate.
- schrodinger.protein.findhets: Module for finding 'het' groups in a protein structure.
- schrodinger.protein.getpdb: Module for downloading PDB files from the web.
- schrodinger.protein.helix: Module for converting residue sequences to 3D structures with an a-helix secondary structure.
- schrodinger.protein.membrane: Module for displaying and manipulating a membrane.
- schrodinger.protein.remediate: A function for remediating PDB structures.
- schrodinger.protein.rotamers: A rotamer library which can be applied to protein sidechains.
- schrodinger.protein.sequence: This module allows to iterate over all sequences in a given protein CT, and to iterate over residues of each (in sequence order).
schrodinger.structure: A module containing the central interface for reading and editing chemical structures.
schrodinger.structutils: A package containing Schrodinger structure utility modules.
- schrodinger.structutils.analyze: Functions for analyzing Structure objects.
- schrodinger.structutils.assignbondorders: A module to assign bond orders based on molecular geometry.
- schrodinger.structutils.build: Functions for modifying chemical structures.
- schrodinger.structutils.color: An interface to the Maestro color palette and color schemes.
- schrodinger.structutils.interactionfp: Calculate structural interaction fingerprints.
- schrodinger.structutils.interactions: A module for detecting interactions between structures.
- schrodinger.structutils.io: Classes and functions for reading and writing structure files.
- schrodinger.structutils.measure: Functions for measuring distances and angles in structures.
- schrodinger.structutils.minimize: A module for force field energy evaluation and minimization.
- schrodinger.structutils.rmsd: Functionality for calculating conformer RMSDs.
- schrodinger.structutils.sitealign: Perform a pairwise superposition of multiple structures using the C-alpha atoms of selected residues.
- schrodinger.structutils.smiles: A module for generating SMILES and unique SMILES strings.
- schrodinger.structutils.smilesfilter: A group of functions and classes to help filtering structure files on unique SMILES strings.
- schrodinger.structutils.sort: A module for sorting structure files by Structure-level property values.
- schrodinger.structutils.structalign: A module for performing protein structure alignment.
- schrodinger.structutils.transform: A module for manipulating atom coordinates with matrix operations.
schrodinger.trajectory: Modules for trajectory analysis and manipulation.
- schrodinger.trajectory.analysis: A module of classes to analyze Desmond trajectories.
- schrodinger.trajectory.analysistool: Contains a base class AnalysisTool for creating analyses of schrodinger.trajectory.desmondsimulation.DesmondSimulation objects.
- schrodinger.trajectory.analyze_trajectories: analyze_trajectories.py -- analyze a set of Desmond trajectories
- schrodinger.trajectory.atomselection: A group of classes to help select atoms from trajectory frames.
- schrodinger.trajectory.cmsstructure: A core class (CmsStructure) that is a complete description of the Desmond model system.
- schrodinger.trajectory.desmondsimulation: A module to provide access to a Desmond simulation.
- schrodinger.trajectory.ffstructure: A wrapper module to ease use of the mmffio library.
- schrodinger.trajectory.rmsd2d: A module to calculte 2D RMSD for Desmond trajectories using threading/multiprocessing.
schrodinger.ui: A package for Schrodinger user interface modules.
- schrodinger.ui.appframework: GUI classes that mimic Maestro panels and dialogs.
- schrodinger.ui.chooseligand
- schrodinger.ui.ligfilter: Components for creating GUIs that set up Ligfilter jobs.
- schrodinger.ui.ligfilter_definition_dialog_ui
- schrodinger.ui.ligfilter_ui
- schrodinger.ui.macromodel: MacroModel GUI components with Maestro look and feel that are designed to plug and play with the schrodinger.ui.appframework.AppFramework class.
- schrodinger.ui.multilistbox: Table-like multiple item list box class.
- schrodinger.ui.picking
- schrodinger.ui.propertyselector: A PropertySelector Frame class for viewing and selecting properties.
- schrodinger.ui.qt: A package for Schrodinger Qt interface modules.
  - schrodinger.ui.qt.appframework: This module provides GUI classes that mimic Maestro panels and dialogs.
  - schrodinger.ui.qt.filedialog: Schrodinger version of the QFileDialog class of the QtGui module.
  - schrodinger.ui.qt.style: Module to manage Schrodinger-wide Qt style sheet.
- schrodinger.ui.rama: A Ramachandran Plot widget, along with some tools for manipulating structures/points.
- schrodinger.ui.sequencealignment
- schrodinger.ui.sketcher
- schrodinger.ui.widget: Schrodinger-specific Tk widgets, including PMW widgets.
  - schrodinger.ui.widget._private
  - schrodinger.ui.widget.default: Functions to set up defaults so that Tkinter widgets match the old Schrodinger GUI style.
  - schrodinger.ui.widget.pmwwidget: This module contains all Schrodinger-specific PMW widgets.
  - schrodinger.ui.widget.tkinterwidget: Schrodinger themed Tkinter widgets.
- schrodinger.ui.widgettable: A table whose cells contain Tkinter widgets such as Buttons and Checkbuttons.
schrodinger.utils: Schrodinger utility modules.
- schrodinger.utils.cmdline: Functions and classes to assist in standard processing of command line arguments.
- schrodinger.utils.fileutils: A module of file utilities to deal with common file issues.
- schrodinger.utils.imputils: Importing utilities.
- schrodinger.utils.ligfilter: Support module for Ligfilter applications, including parsing functions, filtering criteria, constants, and setting up of the default composite SMARTS patterns.
- schrodinger.utils.log: Schrodinger logging utilities, including configuration.
- schrodinger.utils.moduleproxy: A module proxy class to be used when a non-essential module can't be imported.
- schrodinger.utils.openpdf: Display a PDF file.
- schrodinger.utils.preferences: A module to make the interface to the mmpref library more Pythonic.
- schrodinger.utils.sea: Functionality for "ark" file format handling.
- schrodinger.utils.subproc: A wrapper to the standard library subprocess module.
- schrodinger.utils.subprocess: A wrapper to the standard library subprocess module.
- schrodinger.utils.system: System-related utilities.
- schrodinger.utils.timers: Timer classes.
- schrodinger.utils.urllib: Functions that help access web URLs through proxy servers.

Functions

[hide private]

get_suite_year()
Return the suite year as a string that is a 4 digit number.

version_at_least(v)
Check that the Schrodinger python version is at least the value 'v'.

version_at_most(v)
Check that the Schrodinger python version does not exceed 'v'.

version_compatible(minimum, maximum)
Check that the version is between minimum and maximum values.

Variables

[hide private]

__package__ = None
hash(x)

Function Details

[hide private]

get_suite_year()

Return the suite year as a string that is a 4 digit number.

To get the 2 year abbreviated version simply do:

get_suite_year()[2:]

version_compatible(minimum, maximum)

Check that the version is between minimum and maximum values.

If the current Schrodinger python version is less than the minimum, an Exception will be raised. If the current version is greater than the maximum, a warning will be issued.