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Chemical Data Processing Library Python API - Version 1.4.0
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Chemical Data Processing Library Python API - Version 1.4.0
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Hit-callback functor for use with Pharm.ScreeningProcessor that writes each accepted hit molecule (optionally aligned and annotated with score/database properties) to a Base.DataWriter sink. More...
Inheritance diagram for CDPL.Pharm.FileScreeningHitCollector:Public Member Functions | |
| None | __init__ (FileScreeningHitCollector collector) |
Initializes a copy of the FileScreeningHitCollector instance collector. More... | |
| None | __init__ (Chem.MolecularGraphWriterBase writer) |
Constructs the FileScreeningHitCollector instance. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| FileScreeningHitCollector | assign (FileScreeningHitCollector collector) |
Replaces the current state of self with a copy of the state of the FileScreeningHitCollector instance collector. More... | |
| None | setDataWriter (Chem.MolecularGraphWriterBase writer) |
| Specifies the molecular graph writer used to output hit molecules. More... | |
| Chem.MolecularGraphWriterBase | getDataWriter () |
| Returns the currently configured molecular graph writer. More... | |
| None | alignHitMolecule (bool align) |
| Specifies whether the hit molecule's coordinates shall be transformed by the alignment matrix before writing. More... | |
| bool | alignHitMolecule () |
| Tells whether the hit molecule is aligned before writing. More... | |
| None | outputScoreProperty (bool output) |
| Specifies whether the alignment score shall be written as a molecule property. More... | |
| bool | outputScoreProperty () |
| Tells whether the alignment score is written as a molecule property. More... | |
| None | outputDBNameProperty (bool output) |
| Specifies whether the source-database name shall be written as a molecule property. More... | |
| bool | outputDBNameProperty () |
| Tells whether the source-database name is written as a molecule property. More... | |
| None | outputDBMoleculeIndexProperty (bool output) |
| Specifies whether the source-database molecule index shall be written as a molecule property. More... | |
| bool | outputDBMoleculeIndexProperty () |
| Tells whether the source-database molecule index is written as a molecule property. More... | |
| None | outputMoleculeConfIndexProperty (bool output) |
| Specifies whether the conformer index within the source molecule shall be written as a molecule property. More... | |
| bool | outputMoleculeConfIndexProperty () |
| Tells whether the conformer index within the source molecule is written as a molecule property. More... | |
| None | outputZeroBasedIndices (bool zero_based) |
| Specifies whether emitted molecule and conformer indices are zero-based (rather than one-based). More... | |
| bool | outputZeroBasedIndices () |
| Tells whether emitted molecule and conformer indices are zero-based. More... | |
| bool | __call__ (SearchHit hit, float score) |
| Writes the search hit hit and its alignment score score to the configured data writer. More... | |
Properties | |
| objectID = property(getObjectID) | |
| dataWriter = property(getDataWriter, setDataWriter) | |
| alignHitMol = property(alignHitMolecule, alignHitMolecule) | |
| outputScoreProp = property(outputScoreProperty, outputScoreProperty) | |
| outputDBNameProp = property(outputDBNameProperty, outputDBNameProperty) | |
| outputDBMoleculeIndexProp = property(outputDBMoleculeIndexProperty, outputDBMoleculeIndexProperty) | |
| outputMoleculeConfIndexProp = property(outputMoleculeConfIndexProperty, outputMoleculeConfIndexProperty) | |
| outputZeroBasedInds = property(outputZeroBasedIndices, outputZeroBasedIndices) | |
Hit-callback functor for use with Pharm.ScreeningProcessor that writes each accepted hit molecule (optionally aligned and annotated with score/database properties) to a Base.DataWriter sink.
| None CDPL.Pharm.FileScreeningHitCollector.__init__ | ( | FileScreeningHitCollector | collector | ) |
Initializes a copy of the FileScreeningHitCollector instance collector.
| collector | The FileScreeningHitCollector instance to copy. |
| None CDPL.Pharm.FileScreeningHitCollector.__init__ | ( | Chem.MolecularGraphWriterBase | writer | ) |
Constructs the FileScreeningHitCollector instance.
| writer | The molecular graph writer used to output hit molecules. |
| int CDPL.Pharm.FileScreeningHitCollector.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python FileScreeningHitCollector instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two FileScreeningHitCollector instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().
| FileScreeningHitCollector CDPL.Pharm.FileScreeningHitCollector.assign | ( | FileScreeningHitCollector | collector | ) |
Replaces the current state of self with a copy of the state of the FileScreeningHitCollector instance collector.
| collector | The FileScreeningHitCollector instance to copy. |
| None CDPL.Pharm.FileScreeningHitCollector.setDataWriter | ( | Chem.MolecularGraphWriterBase | writer | ) |
Specifies the molecular graph writer used to output hit molecules.
| writer | The data writer. |
| Chem.MolecularGraphWriterBase CDPL.Pharm.FileScreeningHitCollector.getDataWriter | ( | ) |
Returns the currently configured molecular graph writer.
| None CDPL.Pharm.FileScreeningHitCollector.alignHitMolecule | ( | bool | align | ) |
Specifies whether the hit molecule's coordinates shall be transformed by the alignment matrix before writing.
| align | True to align the hit molecule, and False to write the original coordinates. |
| bool CDPL.Pharm.FileScreeningHitCollector.alignHitMolecule | ( | ) |
Tells whether the hit molecule is aligned before writing.
True if alignment is performed, and False otherwise. | None CDPL.Pharm.FileScreeningHitCollector.outputScoreProperty | ( | bool | output | ) |
Specifies whether the alignment score shall be written as a molecule property.
| output | True to write the score property, and False to skip it. |
| bool CDPL.Pharm.FileScreeningHitCollector.outputScoreProperty | ( | ) |
Tells whether the alignment score is written as a molecule property.
True if the score property is written, and False otherwise. | None CDPL.Pharm.FileScreeningHitCollector.outputDBNameProperty | ( | bool | output | ) |
Specifies whether the source-database name shall be written as a molecule property.
| output | True to write the database-name property, and False to skip it. |
| bool CDPL.Pharm.FileScreeningHitCollector.outputDBNameProperty | ( | ) |
Tells whether the source-database name is written as a molecule property.
True if the database-name property is written, and False otherwise. | None CDPL.Pharm.FileScreeningHitCollector.outputDBMoleculeIndexProperty | ( | bool | output | ) |
Specifies whether the source-database molecule index shall be written as a molecule property.
| output | True to write the molecule-index property, and False to skip it. |
| bool CDPL.Pharm.FileScreeningHitCollector.outputDBMoleculeIndexProperty | ( | ) |
Tells whether the source-database molecule index is written as a molecule property.
True if the molecule-index property is written, and False otherwise. | None CDPL.Pharm.FileScreeningHitCollector.outputMoleculeConfIndexProperty | ( | bool | output | ) |
Specifies whether the conformer index within the source molecule shall be written as a molecule property.
| output | True to write the conformer-index property, and False to skip it. |
| bool CDPL.Pharm.FileScreeningHitCollector.outputMoleculeConfIndexProperty | ( | ) |
Tells whether the conformer index within the source molecule is written as a molecule property.
True if the conformer-index property is written, and False otherwise. | None CDPL.Pharm.FileScreeningHitCollector.outputZeroBasedIndices | ( | bool | zero_based | ) |
Specifies whether emitted molecule and conformer indices are zero-based (rather than one-based).
| zero_based | True to use zero-based indices, and False to use one-based indices. |
| bool CDPL.Pharm.FileScreeningHitCollector.outputZeroBasedIndices | ( | ) |
Tells whether emitted molecule and conformer indices are zero-based.
True if zero-based indices are used, and False otherwise. | bool CDPL.Pharm.FileScreeningHitCollector.__call__ | ( | SearchHit | hit, |
| float | score | ||
| ) |
Writes the search hit hit and its alignment score score to the configured data writer.
| hit | The screening search hit. |
| score | The alignment score of the hit. |
True if the hit was successfully written, and False otherwise. 
1.9.1