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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.ScreeningDBCreator implementation that builds optimized pharmacophore screening databases in the built-in PSD format. More...
Inheritance diagram for CDPL.Pharm.PSDScreeningDBCreator:Public Member Functions | |
| None | __init__ () |
Constructs a PSDScreeningDBCreator instance without an associated database. | |
| None | __init__ (str name, Mode mode=CDPL.Pharm.Mode.CREATE, bool allow_dup_entries=True) |
Constructs a PSDScreeningDBCreator instance that will write data to the database-file specified by name in the given insert mode. More... | |
| Public Member Functions inherited from CDPL.Pharm.ScreeningDBCreator | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| None | open (str name, Mode mode=CDPL.Pharm.Mode.CREATE, bool allow_dup_entries=True) |
| Opens the database identified by name in the specified mode. More... | |
| None | close () |
| Closes the currently open database. | |
| Mode | getMode () |
| Returns the mode in which the currently open database was opened. More... | |
| bool | allowDuplicateEntries () |
| Tells whether duplicate molecule entries are allowed. More... | |
| bool | process (Chem.MolecularGraph molgraph) |
| Processes molgraph and adds it (or its derived pharmacophores) to the database. More... | |
| bool | merge (ScreeningDBAccessor db_acc, BoolDoubleFunctor func) |
| Merges the contents of db_acc into the currently open database. More... | |
| int | getNumProcessed () |
| Returns the number of molecules processed since the database was opened. More... | |
| int | getNumRejected () |
| Returns the number of molecules that were rejected (e.g. More... | |
| int | getNumDeleted () |
| Returns the number of entries that were deleted since the database was opened. More... | |
| int | getNumInserted () |
| Returns the number of entries that were inserted since the database was opened. More... | |
| str | getDatabaseName () |
| Returns the name of the currently open database. More... | |
Additional Inherited Members | |
| Properties inherited from CDPL.Pharm.ScreeningDBCreator | |
| objectID = property(getObjectID) | |
| mode = property(getMode) | |
| allowDuplicates = property(allowDuplicateEntries) | |
| numProcessed = property(getNumProcessed) | |
| numRejected = property(getNumRejected) | |
| numDeleted = property(getNumDeleted) | |
| numInserted = property(getNumInserted) | |
| databaseName = property(getDatabaseName) | |
Pharm.ScreeningDBCreator implementation that builds optimized pharmacophore screening databases in the built-in PSD format.
| None CDPL.Pharm.PSDScreeningDBCreator.__init__ | ( | str | name, |
| Mode | mode = CDPL.Pharm.Mode.CREATE, |
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| bool | allow_dup_entries = True |
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| ) |
Constructs a PSDScreeningDBCreator instance that will write data to the database-file specified by name in the given insert mode.
| name | The name of the database-file. |
| mode | Specifies whether to (re)create the database or to update/append to existing records. |
| allow_dup_entries | Specifies whether input molecules that are duplicates of already stored molecules should be discarded. |
1.9.1