schrodinger package¶
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 at https://www.schrodinger.com/pythonapi.
If you have questions about the API, please contact us at https://www.schrodinger.com/supportcenter.
-
schrodinger.
version_at_least
(v)¶ Check that the Schrodinger python version is at least the value ‘v’. NOTE: Deprecated in favor of get_mmshare_version()
-
schrodinger.
version_at_most
(v)¶ Check that the Schrodinger python version does not exceed ‘v’. NOTE: Deprecated in favor of get_mmshare_version()
-
schrodinger.
version_compatible
(minimum, maximum)¶ Check that the version is between minimum and maximum values. NOTE: Deprecated in favor of get_mmshare_version()
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.
-
schrodinger.
get_release_name
()¶ Return release name.
Current use of the release name is to specify a release-specific subdirectory in the user application data directory.
Return the mmshare version as a 5 digit integer.
-
schrodinger.
get_maestro
()¶ Get either schrodinger.maestro.maestro or an object that allows scripts to avoid running maestro dependent-code, and print reasonable errors if that code is run outside of maestro. :return: schrodinger.maestro.maestro or
_DummyMaestroModule
-
exception
schrodinger.
MaestroNotAvailableError
¶ Bases:
ImportError
Error class to indicate that Maestro is not available and there was an attempt to use it.
-
__init__
¶ Initialize self. See help(type(self)) for accurate signature.
-
args
¶
-
msg
¶ exception message
-
name
¶ module name
-
path
¶ module path
-
with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
-
-
schrodinger.
get_mpl_backend_name
()¶ Get the matplotlib backend name to use with pyplot.
-
schrodinger.
in_dev_env
()¶ Return True if the process is running in a development environment - where SCHRODINGER_SRC or SCHRODINGER_DEV_DEBUG is set.
Subpackages¶
- schrodinger.Qt package
- schrodinger.analysis package
- Subpackages
- schrodinger.analysis.enrichment package
- schrodinger.analysis.visanalysis package
- Introduction
- Code Examples
- Submodules
- schrodinger.analysis.visanalysis.vdaxis module
- schrodinger.analysis.visanalysis.vdcoordinateframe module
- schrodinger.analysis.visanalysis.vdexception module
- schrodinger.analysis.visanalysis.volumedata module
- schrodinger.analysis.visanalysis.volumedataio module
- schrodinger.analysis.visanalysis.volumedatastructureutils module
- schrodinger.analysis.visanalysis.volumedatautils module
- Submodules
- Subpackages
- schrodinger.application package
- Subpackages
- schrodinger.application.aacg package
- schrodinger.application.bindingsite package
- schrodinger.application.bioluminate package
- Subpackages
- Submodules
- schrodinger.application.bioluminate.bwidgets module
- schrodinger.application.bioluminate.escomp module
- schrodinger.application.bioluminate.interaction_calculator module
- schrodinger.application.bioluminate.pml_menus module
- schrodinger.application.bioluminate.propfilter module
- schrodinger.application.bioluminate.propfilter_ui module
- schrodinger.application.bioluminate.propka_parse module
- schrodinger.application.bioluminate.protein module
- schrodinger.application.bioluminate.protein_protein_docking_shared module
- schrodinger.application.bioluminate.protein_report_widget module
- schrodinger.application.bioluminate.protein_structure_quality module
- schrodinger.application.bioluminate.protein_structure_quality_ui module
- schrodinger.application.bioluminate.reactive_residues module
- schrodinger.application.bioluminate.run_propka module
- schrodinger.application.bioluminate.sliderchart module
- schrodinger.application.bioluminate.surfcomp module
- schrodinger.application.bioluminate.validate_imported_modules module
- schrodinger.application.bioluminate.workspacelabeler module
- schrodinger.application.canvas package
- Submodules
- schrodinger.application.canvas.base module
- schrodinger.application.canvas.cluster module
- schrodinger.application.canvas.clustergui module
- schrodinger.application.canvas.fingerprint module
- schrodinger.application.canvas.fingerprintgui module
- schrodinger.application.canvas.r_group module
- schrodinger.application.canvas.r_group_dee module
- schrodinger.application.canvas.similarity module
- schrodinger.application.canvas.similaritygui module
- schrodinger.application.canvas.topo_descriptors module
- schrodinger.application.canvas.utils module
- Submodules
- schrodinger.application.combiglide package
- Subpackages
- schrodinger.application.combiglide.combenumdock_dir package
- Submodules
- schrodinger.application.combiglide.combenumdock_dir.cg_interactive_enum_dock_cfc_ui module
- schrodinger.application.combiglide.combenumdock_dir.cg_interactive_enum_dock_collection_viewer_ui module
- schrodinger.application.combiglide.combenumdock_dir.cg_interactive_enum_dock_constraints_ui module
- schrodinger.application.combiglide.combenumdock_dir.cg_interactive_enum_dock_ui module
- Submodules
- schrodinger.application.combiglide.packages package
- schrodinger.application.combiglide.combenumdock_dir package
- Submodules
- Subpackages
- schrodinger.application.desmond package
- Subpackages
- schrodinger.application.desmond.antlr3 package
- Submodules
- schrodinger.application.desmond.antlr3.compat module
- schrodinger.application.desmond.antlr3.constants module
- schrodinger.application.desmond.antlr3.debug module
- schrodinger.application.desmond.antlr3.dfa module
- schrodinger.application.desmond.antlr3.dottreegen module
- schrodinger.application.desmond.antlr3.exceptions module
- schrodinger.application.desmond.antlr3.extras module
- schrodinger.application.desmond.antlr3.main module
- schrodinger.application.desmond.antlr3.recognizers module
- schrodinger.application.desmond.antlr3.streams module
- schrodinger.application.desmond.antlr3.tokens module
- schrodinger.application.desmond.antlr3.tree module
- schrodinger.application.desmond.antlr3.treewizard module
- Submodules
- schrodinger.application.desmond.enhanced_sampling package
- schrodinger.application.desmond.event_analysis package
- schrodinger.application.desmond.mxmd namespace
- schrodinger.application.desmond.packages package
- Subpackages
- schrodinger.application.desmond.packages.enhanced_sampling package
- schrodinger.application.desmond.packages.msys package
- Subpackages
- Submodules
- schrodinger.application.desmond.packages.msys.atomsel module
- schrodinger.application.desmond.packages.msys.grease module
- schrodinger.application.desmond.packages.msys.groups module
- schrodinger.application.desmond.packages.msys.knot module
- schrodinger.application.desmond.packages.msys.posre module
- schrodinger.application.desmond.packages.msys.reorder module
- schrodinger.application.desmond.packages.msys.sequence module
- schrodinger.application.desmond.packages.msys.thermalize module
- schrodinger.application.desmond.packages.msys.update module
- schrodinger.application.desmond.packages.msys.validate module
- schrodinger.application.desmond.packages.msys.vdw module
- schrodinger.application.desmond.packages.msys.wrap module
- schrodinger.application.desmond.packages.viparr1 package
- Subpackages
- schrodinger.application.desmond.packages.viparr1.plugins package
- Submodules
- schrodinger.application.desmond.packages.viparr1.plugins.angles module
- schrodinger.application.desmond.packages.viparr1.plugins.atoms module
- schrodinger.application.desmond.packages.viparr1.plugins.bondfields module
- schrodinger.application.desmond.packages.viparr1.plugins.bonds module
- schrodinger.application.desmond.packages.viparr1.plugins.charges module
- schrodinger.application.desmond.packages.viparr1.plugins.cmap module
- schrodinger.application.desmond.packages.viparr1.plugins.dihedrals6atom module
- schrodinger.application.desmond.packages.viparr1.plugins.exclusions module
- schrodinger.application.desmond.packages.viparr1.plugins.impropers module
- schrodinger.application.desmond.packages.viparr1.plugins.inplanewags module
- schrodinger.application.desmond.packages.viparr1.plugins.mass module
- schrodinger.application.desmond.packages.viparr1.plugins.pairs_es module
- schrodinger.application.desmond.packages.viparr1.plugins.pairs_es_balanced module
- schrodinger.application.desmond.packages.viparr1.plugins.pairs_lj module
- schrodinger.application.desmond.packages.viparr1.plugins.polarizable module
- schrodinger.application.desmond.packages.viparr1.plugins.propers module
- schrodinger.application.desmond.packages.viparr1.plugins.screening module
- schrodinger.application.desmond.packages.viparr1.plugins.sparsify_exclusions_and_pairs module
- schrodinger.application.desmond.packages.viparr1.plugins.torsion_torsion module
- schrodinger.application.desmond.packages.viparr1.plugins.ureybradley module
- schrodinger.application.desmond.packages.viparr1.plugins.vdw1 module
- schrodinger.application.desmond.packages.viparr1.plugins.vdw1_14 module
- schrodinger.application.desmond.packages.viparr1.plugins.virtuals module
- Submodules
- schrodinger.application.desmond.packages.viparr1.systest package
- schrodinger.application.desmond.packages.viparr1.viparr package
- Submodules
- schrodinger.application.desmond.packages.viparr1.viparr.alchemical_map module
- schrodinger.application.desmond.packages.viparr1.viparr.elements module
- schrodinger.application.desmond.packages.viparr1.viparr.fep module
- schrodinger.application.desmond.packages.viparr1.viparr.isomorph module
- schrodinger.application.desmond.packages.viparr1.viparr.iviparr module
- schrodinger.application.desmond.packages.viparr1.viparr.maeview module
- schrodinger.application.desmond.packages.viparr1.viparr.version module
- schrodinger.application.desmond.packages.viparr1.viparr.viparr module
- schrodinger.application.desmond.packages.viparr1.viparr.viparr_merge module
- schrodinger.application.desmond.packages.viparr1.viparr.viparr_plugins_util module
- schrodinger.application.desmond.packages.viparr1.viparr.viparr_residue module
- schrodinger.application.desmond.packages.viparr1.viparr.viparr_util module
- Submodules
- schrodinger.application.desmond.packages.viparr1.plugins package
- Subpackages
- Submodules
- schrodinger.application.desmond.packages.Ark module
- schrodinger.application.desmond.packages.analysis module
- schrodinger.application.desmond.packages.cui module
- schrodinger.application.desmond.packages.energygroup module
- schrodinger.application.desmond.packages.gdesmond_utils module
- schrodinger.application.desmond.packages.parch module
- schrodinger.application.desmond.packages.restrain module
- schrodinger.application.desmond.packages.staf module
- schrodinger.application.desmond.packages.timer module
- schrodinger.application.desmond.packages.topo module
- schrodinger.application.desmond.packages.traj module
- schrodinger.application.desmond.packages.traj_util module
- schrodinger.application.desmond.packages.viparr module
- Subpackages
- schrodinger.application.desmond.starter package
- schrodinger.application.desmond.antlr3 package
- Submodules
- schrodinger.application.desmond.ana module
- schrodinger.application.desmond.automatic_analysis_generator module
- schrodinger.application.desmond.autopartition module
- schrodinger.application.desmond.bennett module
- schrodinger.application.desmond.cmdline module
- schrodinger.application.desmond.cms module
- schrodinger.application.desmond.cns_io module
- schrodinger.application.desmond.config module
- schrodinger.application.desmond.constants module
- schrodinger.application.desmond.correlation_tau module
- schrodinger.application.desmond.cwidget module
- schrodinger.application.desmond.deltaE module
- schrodinger.application.desmond.depictor module
- schrodinger.application.desmond.desmond_advanced_tab_ui module
- schrodinger.application.desmond.enhsamp module
- schrodinger.application.desmond.envir module
- schrodinger.application.desmond.fep_edge_data module
- schrodinger.application.desmond.fep_edge_data_classifier module
- schrodinger.application.desmond.fep_edge_report_maker module
- schrodinger.application.desmond.fep_gui module
- schrodinger.application.desmond.fep_mapping module
- schrodinger.application.desmond.fep_net_charge module
- schrodinger.application.desmond.fep_reporter module
- schrodinger.application.desmond.fep_schedule module
- schrodinger.application.desmond.fep_scholar_msj_generator module
- schrodinger.application.desmond.fep_scholar_rules module
- schrodinger.application.desmond.fep_scholar_util module
- schrodinger.application.desmond.fep_struc module
- schrodinger.application.desmond.fep_util module
- schrodinger.application.desmond.fepana module
- schrodinger.application.desmond.feputils module
- schrodinger.application.desmond.ffiostructure module
- schrodinger.application.desmond.frag_snap module
- schrodinger.application.desmond.gaussian_filter module
- schrodinger.application.desmond.gchart module
- schrodinger.application.desmond.gcmc_utils module
- schrodinger.application.desmond.gconfig module
- schrodinger.application.desmond.gui module
- schrodinger.application.desmond.icon module
- schrodinger.application.desmond.image_generator module
- schrodinger.application.desmond.input_group_ui module
- schrodinger.application.desmond.launch_utils module
- schrodinger.application.desmond.maestro module
- schrodinger.application.desmond.mapper_msj_generator module
- schrodinger.application.desmond.measurement module
- schrodinger.application.desmond.memory_estimate module
- schrodinger.application.desmond.meta module
- schrodinger.application.desmond.move_alchem_ions module
- schrodinger.application.desmond.mplchart module
- schrodinger.application.desmond.picklejar module
- schrodinger.application.desmond.platforms module
- schrodinger.application.desmond.predict_remd_temp module
- schrodinger.application.desmond.process_fep_traj module
- schrodinger.application.desmond.r_group_asl module
- schrodinger.application.desmond.remd module
- schrodinger.application.desmond.repair_cms module
- schrodinger.application.desmond.replica_dE module
- schrodinger.application.desmond.replica_exchange_review module
- schrodinger.application.desmond.replica_sid_generator module
- schrodinger.application.desmond.report_helper module
- schrodinger.application.desmond.rest_inp module
- schrodinger.application.desmond.rest_tab_ui module
- schrodinger.application.desmond.restraint module
- schrodinger.application.desmond.simulation_block_data module
- schrodinger.application.desmond.simulation_block_test module
- schrodinger.application.desmond.smarts module
- schrodinger.application.desmond.solubility_utils module
- schrodinger.application.desmond.struc module
- schrodinger.application.desmond.system_builder_inp module
- schrodinger.application.desmond.system_builder_util module
- schrodinger.application.desmond.systype module
- schrodinger.application.desmond.title_to_hex module
- schrodinger.application.desmond.torsion_related module
- schrodinger.application.desmond.util module
- schrodinger.application.desmond.xvfbwrapper module
- Subpackages
- schrodinger.application.epik package
- schrodinger.application.glide package
- Subpackages
- Submodules
- schrodinger.application.glide.ensemble_selection module
- schrodinger.application.glide.glide module
- schrodinger.application.glide.glideanalysis module
- schrodinger.application.glide.gui module
- schrodinger.application.glide.http_client module
- schrodinger.application.glide.http_server module
- schrodinger.application.glide.ligand_designer module
- schrodinger.application.glide.poseviewconvert module
- schrodinger.application.glide.utils module
- schrodinger.application.glide.xpdes module
- schrodinger.application.jaguar package
- Subpackages
- schrodinger.application.jaguar.gui package
- Subpackages
- schrodinger.application.jaguar.gui.tabs package
- Subpackages
- schrodinger.application.jaguar.gui.tabs.input_sub_tabs package
- schrodinger.application.jaguar.gui.tabs.sub_tab_widgets package
- Submodules
- schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.base_widgets module
- schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets module
- schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_constraints_widgets module
- schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_selector module
- Submodules
- Submodules
- schrodinger.application.jaguar.gui.tabs.base_tab module
- schrodinger.application.jaguar.gui.tabs.coordinates module
- schrodinger.application.jaguar.gui.tabs.input_tab module
- schrodinger.application.jaguar.gui.tabs.irc_tab module
- schrodinger.application.jaguar.gui.tabs.molecule_tab module
- schrodinger.application.jaguar.gui.tabs.multi_structure_tab module
- schrodinger.application.jaguar.gui.tabs.optimization_tab module
- schrodinger.application.jaguar.gui.tabs.output_tab module
- schrodinger.application.jaguar.gui.tabs.properties_tab module
- schrodinger.application.jaguar.gui.tabs.reaction_molecules_tab module
- schrodinger.application.jaguar.gui.tabs.reaction_properties_tab module
- schrodinger.application.jaguar.gui.tabs.reaction_tab module
- schrodinger.application.jaguar.gui.tabs.scan_tab module
- schrodinger.application.jaguar.gui.tabs.scf_tab module
- schrodinger.application.jaguar.gui.tabs.solvation_tab module
- schrodinger.application.jaguar.gui.tabs.theory_tab module
- schrodinger.application.jaguar.gui.tabs.transition_state_tab module
- Subpackages
- schrodinger.application.jaguar.gui.ui package
- Subpackages
- Submodules
- schrodinger.application.jaguar.gui.ui.coordinate_dialog_ui module
- schrodinger.application.jaguar.gui.ui.define_smarts_panel_ui module
- schrodinger.application.jaguar.gui.ui.edit_dialog_ui module
- schrodinger.application.jaguar.gui.ui.excited_state_widget_ui module
- schrodinger.application.jaguar.gui.ui.input_hb_bottom_ui module
- schrodinger.application.jaguar.gui.ui.input_pka_bottom_ui module
- schrodinger.application.jaguar.gui.ui.input_pka_top_ui module
- schrodinger.application.jaguar.gui.ui.input_std_bottom_ui module
- schrodinger.application.jaguar.gui.ui.input_top_ui module
- schrodinger.application.jaguar.gui.ui.irc_bottom_ui module
- schrodinger.application.jaguar.gui.ui.irc_top_ui module
- schrodinger.application.jaguar.gui.ui.molecule_pka_bottom_ui module
- schrodinger.application.jaguar.gui.ui.molecule_std_bottom_ui module
- schrodinger.application.jaguar.gui.ui.molecule_top_ui module
- schrodinger.application.jaguar.gui.ui.multi_structures_ui module
- schrodinger.application.jaguar.gui.ui.optimization_tab_ui module
- schrodinger.application.jaguar.gui.ui.output_tab_ui module
- schrodinger.application.jaguar.gui.ui.pka_smarts_page_ui module
- schrodinger.application.jaguar.gui.ui.properties_tab_ui module
- schrodinger.application.jaguar.gui.ui.reaction_molecules_tab_ui module
- schrodinger.application.jaguar.gui.ui.reaction_properties_tab_ui module
- schrodinger.application.jaguar.gui.ui.reaction_tab_ui module
- schrodinger.application.jaguar.gui.ui.scan_tab_nextgeom_ui module
- schrodinger.application.jaguar.gui.ui.scan_tab_ui module
- schrodinger.application.jaguar.gui.ui.scf_tab_ui module
- schrodinger.application.jaguar.gui.ui.solvation_gas_phase_ui module
- schrodinger.application.jaguar.gui.ui.solvation_pcm_ui module
- schrodinger.application.jaguar.gui.ui.solvation_pka_ui module
- schrodinger.application.jaguar.gui.ui.solvation_solvent_model_ui module
- schrodinger.application.jaguar.gui.ui.solvent_tab_ui module
- schrodinger.application.jaguar.gui.ui.spin_treatment_widget_ui module
- schrodinger.application.jaguar.gui.ui.theory_tab_ui module
- schrodinger.application.jaguar.gui.ui.transition_state_bottom_ui module
- schrodinger.application.jaguar.gui.ui.transition_state_top_ui module
- schrodinger.application.jaguar.gui.tabs package
- Submodules
- schrodinger.application.jaguar.gui.base_panel module
- schrodinger.application.jaguar.gui.basis_selector module
- schrodinger.application.jaguar.gui.edit_dialog module
- schrodinger.application.jaguar.gui.filedialog module
- schrodinger.application.jaguar.gui.input_tab_widgets module
- schrodinger.application.jaguar.gui.input_tab_widgets_hb module
- schrodinger.application.jaguar.gui.input_tab_widgets_pka module
- schrodinger.application.jaguar.gui.theory_tab_widgets module
- schrodinger.application.jaguar.gui.utils module
- Subpackages
- schrodinger.application.jaguar.gui package
- Submodules
- schrodinger.application.jaguar.autots_bonding module
- schrodinger.application.jaguar.autots_constants module
- schrodinger.application.jaguar.autots_exceptions module
- schrodinger.application.jaguar.autots_rmsd module
- schrodinger.application.jaguar.basis module
- schrodinger.application.jaguar.check_headers module
- schrodinger.application.jaguar.chirality module
- schrodinger.application.jaguar.constants module
- schrodinger.application.jaguar.exceptions module
- schrodinger.application.jaguar.file_logger module
- schrodinger.application.jaguar.global_macros module
- schrodinger.application.jaguar.input module
- schrodinger.application.jaguar.jaguar_diff module
- schrodinger.application.jaguar.jaguar_keyword_utils module
- schrodinger.application.jaguar.keywordDB module
- schrodinger.application.jaguar.make_headers module
- schrodinger.application.jaguar.mmjag module
- schrodinger.application.jaguar.output module
- schrodinger.application.jaguar.reactiq_input module
- schrodinger.application.jaguar.reactiq_input_constants module
- schrodinger.application.jaguar.reactiq_keywords module
- schrodinger.application.jaguar.reactiq_validation module
- schrodinger.application.jaguar.results module
- schrodinger.application.jaguar.scan module
- schrodinger.application.jaguar.textparser module
- schrodinger.application.jaguar.user_config module
- schrodinger.application.jaguar.utils.bak module
- schrodinger.application.jaguar.utils module
- schrodinger.application.jaguar.validation module
- schrodinger.application.jaguar.workflow_input module
- schrodinger.application.jaguar.workflow_keywords module
- schrodinger.application.jaguar.workflow_validation module
- Subpackages
- schrodinger.application.licensing package
- schrodinger.application.ligprep package
- schrodinger.application.livedesign package
- Submodules
- schrodinger.application.livedesign.data_classes module
- schrodinger.application.livedesign.export_controller module
- schrodinger.application.livedesign.export_setup_ui module
- schrodinger.application.livedesign.export_ui module
- schrodinger.application.livedesign.icons_rc module
- schrodinger.application.livedesign.import_controller module
- schrodinger.application.livedesign.ld_base_classes module
- schrodinger.application.livedesign.ld_export module
- schrodinger.application.livedesign.ld_folder_tree module
- schrodinger.application.livedesign.ld_import module
- schrodinger.application.livedesign.ld_utils module
- schrodinger.application.livedesign.login module
- schrodinger.application.livedesign.login_ui module
- schrodinger.application.livedesign.maestro_data_types module
- schrodinger.application.livedesign.panel_components module
- schrodinger.application.livedesign.summary module
- schrodinger.application.livedesign.summary_ui module
- schrodinger.application.livedesign.upload_utils module
- Submodules
- schrodinger.application.macromodel package
- schrodinger.application.matsci package
- Subpackages
- schrodinger.application.matsci.elasticity package
- schrodinger.application.matsci.espresso package
- schrodinger.application.matsci.genetic_optimization package
- schrodinger.application.matsci.mlearn package
- schrodinger.application.matsci.nano package
- Submodules
- schrodinger.application.matsci.nano.check module
- schrodinger.application.matsci.nano.constants module
- schrodinger.application.matsci.nano.interface_mod module
- schrodinger.application.matsci.nano.particle module
- schrodinger.application.matsci.nano.plane module
- schrodinger.application.matsci.nano.sheet module
- schrodinger.application.matsci.nano.slab module
- schrodinger.application.matsci.nano.surfaces_interfaces_mod module
- schrodinger.application.matsci.nano.tube module
- schrodinger.application.matsci.nano.util module
- schrodinger.application.matsci.nano.xtal module
- Submodules
- schrodinger.application.matsci.qexsd package
- Subpackages
- schrodinger.application.matsci.qexsd.qespresso package
- Subpackages
- schrodinger.application.matsci.qexsd.qespresso.utils package
- schrodinger.application.matsci.qexsd.qespresso.xsdtypes package
- Submodules
- schrodinger.application.matsci.qexsd.qespresso.xsdtypes.etree module
- schrodinger.application.matsci.qexsd.qespresso.xsdtypes.exceptions module
- schrodinger.application.matsci.qexsd.qespresso.xsdtypes.xmldocument module
- schrodinger.application.matsci.qexsd.qespresso.xsdtypes.xmlschema module
- schrodinger.application.matsci.qexsd.qespresso.xsdtypes.xsdtypes module
- Submodules
- Submodules
- schrodinger.application.matsci.qexsd.qespresso.cards module
- schrodinger.application.matsci.qexsd.qespresso.converters module
- schrodinger.application.matsci.qexsd.qespresso.documents module
- schrodinger.application.matsci.qexsd.qespresso.exceptions module
- schrodinger.application.matsci.qexsd.qespresso.options module
- Subpackages
- schrodinger.application.matsci.qexsd.tests namespace
- schrodinger.application.matsci.qexsd.qespresso package
- Submodules
- Subpackages
- schrodinger.application.matsci.rxn_channel package
- schrodinger.application.matsci.siteselector package
- Submodules
- schrodinger.application.matsci.amorphous module
- schrodinger.application.matsci.atomicsymbols module
- schrodinger.application.matsci.atomicsymbolsgui module
- schrodinger.application.matsci.bandshape_utils module
- schrodinger.application.matsci.basiselements module
- schrodinger.application.matsci.buildcomplex module
- schrodinger.application.matsci.builderwidgets module
- schrodinger.application.matsci.cgforcefield module
- schrodinger.application.matsci.cgforcefieldgui module
- schrodinger.application.matsci.chargegui module
- schrodinger.application.matsci.clusterstruct module
- schrodinger.application.matsci.clusterstructgui module
- schrodinger.application.matsci.coarsegrain module
- schrodinger.application.matsci.controlicons_rc module
- schrodinger.application.matsci.desmondutils module
- schrodinger.application.matsci.elementalprops module
- schrodinger.application.matsci.enumeration module
- schrodinger.application.matsci.equilibrium_md module
- schrodinger.application.matsci.freevolume module
- schrodinger.application.matsci.guibase module
- schrodinger.application.matsci.jaguar_multistage_workflow_utils module
- schrodinger.application.matsci.jaguarworkflows module
- schrodinger.application.matsci.jobdirdlg module
- schrodinger.application.matsci.jobutils module
- schrodinger.application.matsci.mecp_mod module
- schrodinger.application.matsci.montecarlo module
- schrodinger.application.matsci.msutils module
- schrodinger.application.matsci.mswidgets module
- schrodinger.application.matsci.optoelectronics module
- schrodinger.application.matsci.order_parameter_mod module
- schrodinger.application.matsci.parserutils module
- schrodinger.application.matsci.property_names module
- schrodinger.application.matsci.qualityslider module
- schrodinger.application.matsci.reaction_workflow_utils module
- schrodinger.application.matsci.reorder module
- schrodinger.application.matsci.reordergui module
- schrodinger.application.matsci.rxn_path module
- schrodinger.application.matsci.shapes module
- schrodinger.application.matsci.sliceplot module
- schrodinger.application.matsci.smartsutils module
- schrodinger.application.matsci.smartsutilsgui module
- schrodinger.application.matsci.spectra module
- schrodinger.application.matsci.swap_fragments_utils module
- schrodinger.application.matsci.textlogger module
- schrodinger.application.matsci.zmutils module
- Subpackages
- schrodinger.application.medchem package
- schrodinger.application.mopac package
- Submodules
- schrodinger.application.mopac.exceptions module
- schrodinger.application.mopac.mopac_backend module
- schrodinger.application.mopac.mopac_launchers module
- schrodinger.application.mopac.mopac_parser module
- schrodinger.application.mopac.mopac_results module
- schrodinger.application.mopac.mopac_startup module
- schrodinger.application.mopac.results71 module
- schrodinger.application.mopac.results_main module
- schrodinger.application.mopac.structure_launchers module
- schrodinger.application.mopac.utils module
- Submodules
- schrodinger.application.pathfinder package
- Submodules
- schrodinger.application.pathfinder.analysis module
- schrodinger.application.pathfinder.filtering module
- schrodinger.application.pathfinder.molio module
- schrodinger.application.pathfinder.reaction module
- schrodinger.application.pathfinder.render module
- schrodinger.application.pathfinder.route module
- schrodinger.application.pathfinder.synthesis module
- Submodules
- schrodinger.application.phase package
- Subpackages
- schrodinger.application.phase.packages package
- Subpackages
- schrodinger.application.phase.packages.hypo_refine namespace
- Submodules
- schrodinger.application.phase.packages.hypo_refine.hypo_utils module
- schrodinger.application.phase.packages.hypo_refine.job_utils module
- schrodinger.application.phase.packages.hypo_refine.option_utils module
- schrodinger.application.phase.packages.hypo_refine.project_utils module
- schrodinger.application.phase.packages.hypo_refine.screen_utils module
- Submodules
- schrodinger.application.phase.packages.hypo_refine namespace
- Submodules
- schrodinger.application.phase.packages.align_ligands_driver_options module
- schrodinger.application.phase.packages.bedroc_screener module
- schrodinger.application.phase.packages.cat_hypo_converter module
- schrodinger.application.phase.packages.compare_utils module
- schrodinger.application.phase.packages.conformer_reader module
- schrodinger.application.phase.packages.conformer_storage module
- schrodinger.application.phase.packages.ligand_aligner module
- schrodinger.application.phase.packages.mmp2d module
- schrodinger.application.phase.packages.mmp3d_driver_utils module
- schrodinger.application.phase.packages.mmp3dscreener module
- schrodinger.application.phase.packages.phase_convert_MOE module
- schrodinger.application.phase.packages.phase_option_utils module
- schrodinger.application.phase.packages.phase_screen_driver_utils module
- schrodinger.application.phase.packages.phase_screen_utils module
- schrodinger.application.phase.packages.phase_utils module
- schrodinger.application.phase.packages.shape module
- schrodinger.application.phase.packages.shape_binary_utils module
- schrodinger.application.phase.packages.shape_creation_logic module
- schrodinger.application.phase.packages.shape_generator module
- schrodinger.application.phase.packages.shape_ligprep module
- schrodinger.application.phase.packages.shape_screen_gpu_generate module
- schrodinger.application.phase.packages.test module
- Subpackages
- schrodinger.application.phase.packages package
- Submodules
- schrodinger.application.phase.constants module
- schrodinger.application.phase.create_xvol module
- schrodinger.application.phase.featureselector module
- schrodinger.application.phase.hypothesis module
- schrodinger.application.phase.hypothesis_binding_modes module
- schrodinger.application.phase.input module
- schrodinger.application.phase.license module
- schrodinger.application.phase.phase_markers module
- schrodinger.application.phase.phase_widgets module
- schrodinger.application.phase.pt_hypothesis module
- Subpackages
- schrodinger.application.pldb package
- schrodinger.application.prime package
- schrodinger.application.qsite package
- schrodinger.application.vsw package
- Subpackages
- schrodinger.application.vsw.stages package
- Submodules
- schrodinger.application.vsw.stages.combine module
- schrodinger.application.vsw.stages.convert module
- schrodinger.application.vsw.stages.filtering module
- schrodinger.application.vsw.stages.gencodes module
- schrodinger.application.vsw.stages.glide module
- schrodinger.application.vsw.stages.macromodel module
- schrodinger.application.vsw.stages.phase module
- schrodinger.application.vsw.stages.prime module
- schrodinger.application.vsw.stages.pull module
- schrodinger.application.vsw.stages.qikprop module
- schrodinger.application.vsw.stages.qsite module
- schrodinger.application.vsw.stages.rmsd module
- schrodinger.application.vsw.stages.semiemp module
- Submodules
- schrodinger.application.vsw.stages package
- Submodules
- Subpackages
- schrodinger.application.watermap package
- Submodules
- Subpackages
- schrodinger.forcefield package
- schrodinger.graphics3d package
- Submodules
- schrodinger.graphics3d.arrow module
- schrodinger.graphics3d.box module
- schrodinger.graphics3d.common module
- schrodinger.graphics3d.gridbox module
- schrodinger.graphics3d.lines module
- schrodinger.graphics3d.polygon module
- schrodinger.graphics3d.polyhedron module
- schrodinger.graphics3d.quadrilateral module
- schrodinger.graphics3d.sphere module
- schrodinger.graphics3d.torus module
- Submodules
- schrodinger.infra package
- Subpackages
- Submodules
- schrodinger.infra.epydoc_to_sphinx module
- schrodinger.infra.exception_handler module
- schrodinger.infra.fast3d module
- schrodinger.infra.gpgpu_utils module
- schrodinger.infra.licensing module
- schrodinger.infra.mm module
- schrodinger.infra.mmbitset module
- schrodinger.infra.mmcheck module
- schrodinger.infra.mmerr module
- schrodinger.infra.mmgpgpu module
- schrodinger.infra.mmim module
- schrodinger.infra.mminit module
- schrodinger.infra.mmjob module
- schrodinger.infra.mmkv module
- schrodinger.infra.mmlist module
- schrodinger.infra.mmobject module
- schrodinger.infra.mmproj module
- schrodinger.infra.mmreflect module
- schrodinger.infra.mmsurf module
- schrodinger.infra.phase module
- schrodinger.infra.propedit module
- schrodinger.infra.structure module
- schrodinger.infra.table module
- schrodinger.infra.util module
- schrodinger.job package
- Submodules
- schrodinger.job.app module
- schrodinger.job.driver_decorator module
- schrodinger.job.host_check module
- schrodinger.job.hunt_stub module
- schrodinger.job.jobcontrol module
- schrodinger.job.jobhandler module
- schrodinger.job.launchapi module
- schrodinger.job.launcher module
- schrodinger.job.launchparams module
- schrodinger.job.queue module
- schrodinger.job.remote_command module
- schrodinger.job.util module
- Submodules
- schrodinger.maestro package
- schrodinger.models package
- schrodinger.pipeline package
- Subpackages
- schrodinger.pipeline.stages package
- Submodules
- schrodinger.pipeline.stages.canvas module
- schrodinger.pipeline.stages.combine module
- schrodinger.pipeline.stages.convert module
- schrodinger.pipeline.stages.example module
- schrodinger.pipeline.stages.filtering module
- schrodinger.pipeline.stages.gencodes module
- schrodinger.pipeline.stages.glide module
- schrodinger.pipeline.stages.ligprep module
- schrodinger.pipeline.stages.macromodel module
- schrodinger.pipeline.stages.phase module
- schrodinger.pipeline.stages.prime module
- schrodinger.pipeline.stages.pull module
- schrodinger.pipeline.stages.qikprop module
- schrodinger.pipeline.stages.qsite module
- schrodinger.pipeline.stages.rmsd module
- schrodinger.pipeline.stages.semiemp module
- Submodules
- schrodinger.pipeline.stages package
- Submodules
- Subpackages
- schrodinger.project_utils namespace
- schrodinger.protein package
- Subpackages
- Submodules
- schrodinger.protein.align module
- schrodinger.protein.alignment module
- schrodinger.protein.analysis module
- schrodinger.protein.analysis_params module
- schrodinger.protein.annotation module
- schrodinger.protein.assignment module
- schrodinger.protein.biounit module
- schrodinger.protein.buildpeptide module
- schrodinger.protein.captermini module
- schrodinger.protein.constants module
- schrodinger.protein.findhets module
- schrodinger.protein.getpdb module
- schrodinger.protein.getpdb_utility module
- schrodinger.protein.helix module
- schrodinger.protein.membrane module
- schrodinger.protein.pdbname module
- schrodinger.protein.predictors module
- schrodinger.protein.reliability module
- schrodinger.protein.remediate module
- schrodinger.protein.residue module
- schrodinger.protein.rotamers module
- schrodinger.protein.seqres module
- schrodinger.protein.sequence module
- schrodinger.structutils package
- Subpackages
- Submodules
- schrodinger.structutils.analyze module
- schrodinger.structutils.assignbondorders module
- schrodinger.structutils.build module
- schrodinger.structutils.color module
- schrodinger.structutils.createfragments module
- schrodinger.structutils.filter module
- schrodinger.structutils.interactionfp module
- schrodinger.structutils.io module
- schrodinger.structutils.markush_enumerate module
- schrodinger.structutils.measure module
- schrodinger.structutils.minimize module
- schrodinger.structutils.pbc_tools module
- schrodinger.structutils.rgroup_enumerate module
- schrodinger.structutils.ringspear module
- schrodinger.structutils.rmsd module
- schrodinger.structutils.shuffle module
- schrodinger.structutils.sitealign module
- schrodinger.structutils.smiles module
- schrodinger.structutils.smilesfilter module
- schrodinger.structutils.sort module
- schrodinger.structutils.standard_nuclear_orientation module
- schrodinger.structutils.structalign module
- schrodinger.structutils.transform module
- schrodinger.tasks package
- schrodinger.thirdparty package
- schrodinger.trajectory package
- Subpackages
- schrodinger.trajectory.prody package
- Submodules
- schrodinger.trajectory.prody.compare module
- schrodinger.trajectory.prody.crosscorrelation module
- schrodinger.trajectory.prody.ensemble module
- schrodinger.trajectory.prody.mode module
- schrodinger.trajectory.prody.modeset module
- schrodinger.trajectory.prody.nma module
- schrodinger.trajectory.prody.pca module
- schrodinger.trajectory.prody.test_arrow module
- schrodinger.trajectory.prody.writenmd module
- Submodules
- schrodinger.trajectory.trajectory_gui_dir namespace
- Submodules
- schrodinger.trajectory.trajectory_gui_dir.advanced_settings module
- schrodinger.trajectory.trajectory_gui_dir.advanced_settings_ui module
- schrodinger.trajectory.trajectory_gui_dir.display_settings_data module
- schrodinger.trajectory.trajectory_gui_dir.display_settings_manager module
- schrodinger.trajectory.trajectory_gui_dir.export_movie module
- schrodinger.trajectory.trajectory_gui_dir.export_movie_ui module
- schrodinger.trajectory.trajectory_gui_dir.export_snapshot_structures module
- schrodinger.trajectory.trajectory_gui_dir.export_snapshot_structures_ui module
- schrodinger.trajectory.trajectory_gui_dir.export_structure_enums module
- schrodinger.trajectory.trajectory_gui_dir.export_structures module
- schrodinger.trajectory.trajectory_gui_dir.export_structures_ui module
- schrodinger.trajectory.trajectory_gui_dir.frame_structure_exporter module
- schrodinger.trajectory.trajectory_gui_dir.icons_rc module
- schrodinger.trajectory.trajectory_gui_dir.playback_settings module
- schrodinger.trajectory.trajectory_gui_dir.playback_settings_data module
- schrodinger.trajectory.trajectory_gui_dir.playback_settings_ui module
- schrodinger.trajectory.trajectory_gui_dir.playertoolbar module
- schrodinger.trajectory.trajectory_gui_dir.secondary_structure_data module
- schrodinger.trajectory.trajectory_gui_dir.snapshot_custom_display_settings module
- schrodinger.trajectory.trajectory_gui_dir.snapshot_custom_display_settings_ui module
- schrodinger.trajectory.trajectory_gui_dir.snapshot_panel module
- schrodinger.trajectory.trajectory_gui_dir.snapshot_panel_ui module
- schrodinger.trajectory.trajectory_gui_dir.stylesheet module
- schrodinger.trajectory.trajectory_gui_dir.trajectory_messages module
- Submodules
- schrodinger.trajectory.prody package
- Submodules
- Subpackages
- schrodinger.ui package
- schrodinger.utils package
- Submodules
- schrodinger.utils.cgxutils module
- schrodinger.utils.cmdline module
- schrodinger.utils.colorscheme module
- schrodinger.utils.config module
- schrodinger.utils.csv_unicode module
- schrodinger.utils.documentation module
- schrodinger.utils.env module
- schrodinger.utils.featureflags module
- schrodinger.utils.fileutils module
- schrodinger.utils.imputils module
- schrodinger.utils.installation_check module
- schrodinger.utils.license module
- schrodinger.utils.ligfilter module
- schrodinger.utils.log module
- schrodinger.utils.maestro_scripts_path module
- schrodinger.utils.mmutil module
- schrodinger.utils.moduleproxy module
- schrodinger.utils.multifpfile module
- schrodinger.utils.pandasutils module
- schrodinger.utils.postinstall module
- schrodinger.utils.preferences module
- schrodinger.utils.profiling module
- schrodinger.utils.pymol module
- schrodinger.utils.qt_utils module
- schrodinger.utils.scollections module
- schrodinger.utils.sea module
- schrodinger.utils.sshconfig module
- schrodinger.utils.subproc module
- schrodinger.utils.subprocess module
- schrodinger.utils.sysinfo module
- schrodinger.utils.units module
- schrodinger.utils.withnone module
- Submodules