schrodinger.application.phase.packages.mmp2d module¶
This module provides functions that perform various types of queries on a matched molecular pairs 2D database.
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class
schrodinger.application.phase.packages.mmp2d.
MMPDatabaseConnection
(db_path)¶ Bases:
object
Context manager for a 2D MMP SQLite database connection.
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__init__
(db_path)¶ Initialize self. See help(type(self)) for accurate signature.
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__enter__
()¶
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__exit__
(*args)¶
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__class__
¶ alias of
builtins.type
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__delattr__
¶ Implement delattr(self, name).
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__dict__
= mappingproxy({'__module__': 'schrodinger.application.phase.packages.mmp2d', '__doc__': '\n Context manager for a 2D MMP SQLite database connection.\n ', '__init__': <function MMPDatabaseConnection.__init__>, '__enter__': <function MMPDatabaseConnection.__enter__>, '__exit__': <function MMPDatabaseConnection.__exit__>, '__dict__': <attribute '__dict__' of 'MMPDatabaseConnection' objects>, '__weakref__': <attribute '__weakref__' of 'MMPDatabaseConnection' objects>})¶
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__dir__
() → list¶ default dir() implementation
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__eq__
¶ Return self==value.
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__format__
()¶ default object formatter
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__ge__
¶ Return self>=value.
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__getattribute__
¶ Return getattr(self, name).
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__gt__
¶ Return self>value.
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__hash__
¶ Return hash(self).
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__init_subclass__
()¶ This method is called when a class is subclassed.
The default implementation does nothing. It may be overridden to extend subclasses.
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__le__
¶ Return self<=value.
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__lt__
¶ Return self<value.
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__module__
= 'schrodinger.application.phase.packages.mmp2d'¶
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__ne__
¶ Return self!=value.
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__new__
()¶ Create and return a new object. See help(type) for accurate signature.
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__reduce__
()¶ helper for pickle
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__reduce_ex__
()¶ helper for pickle
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__repr__
¶ Return repr(self).
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__setattr__
¶ Implement setattr(self, name, value).
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__sizeof__
() → int¶ size of object in memory, in bytes
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__str__
¶ Return str(self).
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__subclasshook__
()¶ Abstract classes can override this to customize issubclass().
This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).
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__weakref__
¶ list of weak references to the object (if defined)
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schrodinger.application.phase.packages.mmp2d.
get_activity_cliffs
(mmp2d_db_path, property_name, property_diff)¶ Given an MMP 2D SQLite database, this function returns all pairs of compound ids from the pair table for which the absolute difference in the indicated property is greater than or equal to property_diff.
Parameters: mmp2d_db_path (str) – Path to MMP 2D database Property_name: Name of the property for activity cliffs Property_diff: Threshold on absolute property difference Returns: Pairs of compound ids that exhibit an activity cliff Return type: list[(int, int)]
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schrodinger.application.phase.packages.mmp2d.
get_compound_smiles
(mmp2d_db_path)¶ Returns the compound id –> SMILES dictionary created from the compound table of the supplied MMP 2D SQLite database.
Parameters: mmp2d_db_path (str) – Path to MMP 2D database Returns: compound id –> SMILES dictionary Return type: dict{int: str}
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schrodinger.application.phase.packages.mmp2d.
get_ids_from_pairs
(compound_pairs)¶ Returns all unique compound ids in the provided pairs of compound ids.
Parameters: compound_pairs (list[(int, int)]) – Pairs of compound ids Returns: Unique compound ids in increasing order Return type: list[int]
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schrodinger.application.phase.packages.mmp2d.
get_property_names
(mmp2d_db_path)¶ Returns the property name –> property id dictionary created from the property_name table of the supplied MMP 2D SQLite database.
Parameters: mmp2d_db_path (str) – Path to MMP 2D database Returns: property name –> property id dictionary Return type: dict{str: int}
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schrodinger.application.phase.packages.mmp2d.
get_property_values
(mmp2d_db_path, prop_name)¶ Returns the compound id –> property value dictionary created from the compound_property table of the supplied MMP 2D SQLite database.
Parameters: - mmp2d_db_path (str) – Path to MMP 2D database
- property_name (str) – Property name whose values are desired
Returns: compound id –> property value dictionary
Return type: dict{int: float}
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schrodinger.application.phase.packages.mmp2d.
get_public_ids
(mmp2d_db_path)¶ Returns the compound id –> public id dictionary created from the compound table of the supplied MMP 2D SQLite database.
Parameters: mmp2d_db_path (str) – Path to MMP 2D database Returns: property id –> public id dictionary Return type: dict{int: str}
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schrodinger.application.phase.packages.mmp2d.
select_dictionary
(mmp2d_db_path, select_stmt)¶ Executes a select statement on the supplied MMP 2D SQLite database and returns the results as a dictionary.
Parameters: - mmp2d_db_path (str) – Path to MMP 2D database
- select_stmt (str) – SELECT statement containing two fields
Returns: field1 –> field2 dictionary
Return type: dict{type(field1): type(field2)}
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schrodinger.application.phase.packages.mmp2d.
table_exists
(mmp2d_db_path, table_name)¶ Returns true if the specified table exists in the supplied MMP 2D SQLite database.
Parameters: - mmp2d_db_path (str) – Path to MMP 2D database
- table_name (str) – Table whose existence is sought
Returns: Whether the table exists
Return type: bool