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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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Pharm.ScreeningDBAccessor implementation that reads pharmacophore screening databases stored in the built-in optimized PSD format. More...
Inheritance diagram for CDPL.Pharm.PSDScreeningDBAccessor:Public Member Functions | |
| None | __init__ () |
Constructs a PSDScreeningDBAccessor instance without an associated database. | |
| None | __init__ (str name) |
Constructs a PSDScreeningDBAccessor instance that will read data from the database-file specified by name. More... | |
| Public Member Functions inherited from CDPL.Pharm.ScreeningDBAccessor | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| None | open (str name) |
| Opens the screening database identified by name. More... | |
| None | close () |
| Closes the currently open database. | |
| str | getDatabaseName () |
| Returns the name of the currently open database. More... | |
| int | getNumMolecules () |
| Returns the total number of molecules stored in the database. More... | |
| int | getNumPharmacophores () |
| Returns the total number of pharmacophores stored in the database (one per molecule conformer). More... | |
| int | getNumPharmacophores (int mol_idx) |
| Returns the number of pharmacophores stored for the molecule at index mol_idx. More... | |
| None | getMolecule (int mol_idx, Chem.Molecule mol, bool overwrite=True) |
| Reads the molecule at index mol_idx into mol. More... | |
| None | getPharmacophore (int pharm_idx, Pharmacophore pharm, bool overwrite=True) |
| Reads the pharmacophore at index pharm_idx into pharm. More... | |
| None | getPharmacophore (int mol_idx, int mol_conf_idx, Pharmacophore pharm, bool overwrite=True) |
| Reads the pharmacophore corresponding to conformer mol_conf_idx of molecule mol_idx into pharm. More... | |
| int | getMoleculeIndex (int pharm_idx) |
| Returns the molecule index of the pharmacophore at index pharm_idx. More... | |
| int | getConformationIndex (int pharm_idx) |
| Returns the conformer index within the parent molecule of the pharmacophore at index pharm_idx. More... | |
| FeatureTypeHistogram | getFeatureCounts (int pharm_idx) |
| Returns the cached per Pharm.FeatureType frequency histogram of the pharmacophore at index pharm_idx. More... | |
| FeatureTypeHistogram | getFeatureCounts (int mol_idx, int mol_conf_idx) |
| Returns the cached per Pharm.FeatureType frequency histogram of conformer mol_conf_idx of molecule mol_idx. More... | |
Additional Inherited Members | |
| Properties inherited from CDPL.Pharm.ScreeningDBAccessor | |
| objectID = property(getObjectID) | |
| databaseName = property(getDatabaseName) | |
| numMolecules = property(getNumMolecules) | |
| numPharmacophores = property(getNumPharmacophores) | |
Pharm.ScreeningDBAccessor implementation that reads pharmacophore screening databases stored in the built-in optimized PSD format.
| None CDPL.Pharm.PSDScreeningDBAccessor.__init__ | ( | str | name | ) |
Constructs a PSDScreeningDBAccessor instance that will read data from the database-file specified by name.
| name | The name of the database-file. |
1.9.1