schrodinger.application.phase.hypothesis module

Module for reading and writing Phase hypotheses.

class schrodinger.application.phase.hypothesis.PhaseHypothesis(*args)

Bases: PhpHypoAdaptor

__init__(*args)

Initializes a Phase hypothesis from phase.PhpHypoAdaptor

property title

Returns the hypothesis ID as the title

Returns:

hypothesis ID title

Return type:

str

property property

Make hypothesis property available as in structure.Structure, drawn from the hypothesis ct. When adding a value into the property dictionary, the phase.PhpHypoAdaptor addProp interface is used.

getSiteNumber(site)

Determines site number for the given feature site by comparing its name with names of all the current ‘reference’ sites.

Parameters:

site (phase.PhpSite) – feature site object

Returns:

site number of the current feature in the hypothesis

Return type:

int or None

addFeatureTypeEquivalencies(equivalencies)

Applies feature presets to a given hypothesis.

Parameters:

equiv_pairs (list) – list of equivalency feauture types

write(filename)

Writes the hypothesis to disk in the single file *.phypo format

Parameters:

filename – hypothesis filename to write to

Type:

str

visibleXvol()

Returns if the excluded volume visibility property is enabled.

visibleRefCt()

Returns if the reference ligand visibility property is enabled.

visibleTol()

Returns if the tolerances visibility property is enabled.

visibleFeatureLabels()

Returns if the feature labels should be shown.

visiblePropLabels()

Returns if the property labels should be shown. If feature labels are not shown property labels will be always be hidden.

manageXvolIsOpen()

Returns True if manage excluded volumes panel for this hypothesis is open.

class schrodinger.application.phase.hypothesis.PhaseHypothesisStandard(hypo_ID, standard_sites, reference_ligand, feature_defintions=None)

Bases: PhaseHypothesis

Phase hypothesis created from standard sites found in the given reference ligand. Phase default feature defintions are used if not supplied.

__init__(hypo_ID, standard_sites, reference_ligand, feature_defintions=None)
Parameters:

  • hypo_ID (str) – hypothesis ID

  • standard_sites (list of phase.PhpSite) – sites found in the reference structure

  • reference_ligand (structure.Structure or int) – hypothesis reference ligand which can be either structure (preferred) or structure handle

  • feature_defintions (list of phase.PhpFeatureDefinition) – feature definitions used in the hypothesis

class schrodinger.application.phase.hypothesis.PhaseHypothesisStatic(hypo_ID, static_sites, feature_defintions=None)

Bases: PhaseHypothesis

Phase hypothesis created from sites which will all be converted into static fragment sites. Phase default feature defintions are used if not supplied.

__init__(hypo_ID, static_sites, feature_defintions=None)
Parameters:

  • hypo_ID (str) – hypothesis ID

  • static_sites (list of phase.PhpSite) – sites which will be converted to static fragments

  • feature_defintions (list of phase.PhpFeatureDefinition) – feature definitions used in the hypothesis

class schrodinger.application.phase.hypothesis.PhaseHypothesisHybrid(hypo_ID, static_sites, standard_sites, reference_ligand, feature_defintions=None)

Bases: PhaseHypothesis

Phase hypothesis created from both sites which will all be converted into static fragment sites, as well as standard sites found in the given reference ligand. Phase default feature defintions are used if not supplied.

__init__(hypo_ID, static_sites, standard_sites, reference_ligand, feature_defintions=None)
Parameters:

  • hypo_ID (str) – hypothesis ID

  • static_sites (list of phase.PhpSite) – sites which will be converted to static fragments

  • standard_sites (list of phase.PhpSite) – sites found in the reference structure

  • reference_ligand (structure.Structure or int) – hypothesis reference ligand which can be either structure (preferred) or structure handle

  • feature_defintions (list of phase.PhpFeatureDefinition) – feature definitions used in the hypothesis

class schrodinger.application.phase.hypothesis.PhaseHypothesisFromLigand(ligand, feature_definitions=None)

Bases: PhaseHypothesis

Phase hypothesis created from all mappable features in the given ligand. Phase default feature defintions are used if not supplied.

__init__(ligand, feature_definitions=None)
Parameters:

  • ligand (structure.Structure or int) – reference ligand, from which to extract all features which can be either structure (preferred) or structure handle

  • feature_definitions (list of phase.PhpFeatureDefinition) – feature definitions used in the hypothesis

schrodinger.application.phase.hypothesis.sorted_hypo_structures(hypothesis_sts)

Sorts a list of structures for PhaseHypothesis - Phase hypothesis CT - Phase hypothesis reference ligand - Any additional Phase hypothesis ligands

Parameters:

hypothesis_sts (list of Structure) – list of structures

Returns:

hypothesis, reference ligand, additional hypothesis ligands

Return type:

Structure, Structure, list of Structure

schrodinger.application.phase.hypothesis.extract_hypotheses(filename)

Extracts all hypotheses from Phase hypothesis file containing multiple hypotheses

Parameters:

filename (str) – *_phypo.mae.gz file containing Phase hypotheses

Returns:

list of Phase hypotheses

Return type:

list of PhaseHypothesis

schrodinger.application.phase.hypothesis.extract_structures(hypothesis, group=None)

Generator extracting all structures from a PhaseHypothesis objects. If a group name is specified, hypothesis group properties will be added.

Parameters:

  • hypothesis (PhaseHypothesis) – Phase hypothesis

  • group (str) – name to group all hypothesis structures under

Returns:

next structure extracted from input hypothesis

Return type:

structure.Structure