Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | List of all members
CDPL.Chem.RXNReactionReader Class Reference

A reader for reaction data in the MDL Rxn-File [CTFILE] format. More...

+ Inheritance diagram for CDPL.Chem.RXNReactionReader:

Public Member Functions

None __init__ (Base.IStream is)
 Constructs a RXNReactionReader instance that will read the reaction data from the input stream is. More...
 
- Public Member Functions inherited from CDPL.Chem.ReactionReaderBase
None __init__ ()
 Initializes the ReactionReaderBase instance.
 
ReactionReaderBase read (Reaction rxn, bool overwrite=True)
 Reads the data record at the current record index and stores the read data in rxn. More...
 
ReactionReaderBase read (int idx, Reaction rxn, bool overwrite=True)
 Reads the data record at index idx and stores the read data in rxn. More...
 
ReactionReaderBase skip ()
 Skips the data record at the current record index. More...
 
bool hasMoreData ()
 Tells if there are any data records left to read. More...
 
int getRecordIndex ()
 Returns the index of the current data record. More...
 
None setRecordIndex (int idx)
 Sets the index of the current data record to idx. More...
 
int getNumRecords ()
 Returns the total number of available data records. More...
 
None close ()
 Performs a reader specific shutdown operation (if required). More...
 
bool __nonzero__ ()
 
bool __bool__ ()
 
- Public Member Functions inherited from CDPL.Base.DataIOBase
int registerIOCallback (VoidDataIOBaseFunctor func)
 Registers an I/O callback target function. More...
 
None unregisterIOCallback (int id)
 Unregisters the I/O callback function specified by id. More...
 
None invokeIOCallbacks (float progress)
 Invokes all registered I/O callback functions with the argument self. More...
 
None clearIOCallbacks ()
 Clears all registered I/O callback functions.
 
- Public Member Functions inherited from CDPL.Base.ControlParameterContainer
None setParameter (LookupKey key, Any value)
 
bool removeParameter (LookupKey key)
 Removes the entry for the control-parameter specified by key. More...
 
Any getParameter (LookupKey key, bool throw_=False, bool local=False)
 Returns the value of the control-parameter specified by key. More...
 
Any getParameterOrDefault (LookupKey key, Any def_value, bool local=False)
 
bool isParameterSet (LookupKey key, bool local=False)
 Tells whether or not a value has been assigned to the control-parameter specified by key. More...
 
None clearParameters ()
 Erases all container entries. More...
 
None addParameters (ControlParameterContainer cntnr)
 Adds the control-parameter value entries in the ControlParameterContainer instance cntnr. More...
 
None copyParameters (ControlParameterContainer cntnr)
 Replaces the current set of properties by a copy of the entries in cntnr. More...
 
int getNumParameters ()
 Returns the number of container entries. More...
 
int registerParameterChangedCallback (VoidLookupKeyAnyFunctor func)
 Registers a callback target function that gets invoked when the value of a control-parameter has changed. More...
 
None unregisterParameterChangedCallback (int id)
 Unregisters the callback specified by id. More...
 
int registerParameterRemovedCallback (VoidLookupKeyFunctor func)
 Registers a callback target function that gets invoked when a control-parameter entry has been removed. More...
 
None unregisterParameterRemovedCallback (int id)
 Unregisters the callback specified by id. More...
 
int registerParentChangedCallback (VoidFunctor func)
 Registers a callback target function that gets invoked when the parent container has been changed or was detached. More...
 
None unregisterParentChangedCallback (int id)
 Unregisters the callback specified by id. More...
 
ControlParameterContainer getParent ()
 Returns a reference to the parent control-parameter container. More...
 
None setParent (ControlParameterContainer cntnr)
 Sets or removes the parent control-parameter container used to resolve requests for missing entries. More...
 
list getParameterKeys ()
 
list getParameterValues ()
 
list getParameters ()
 Returns a reference to itself. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
Any __getitem__ (LookupKey key)
 
None __setitem__ (LookupKey key, Any value)
 
bool __delitem__ (LookupKey self)
 
bool __contains__ (LookupKey self, bool key)
 Returns the result of the membership test operation self in arg1. More...
 
int __len__ ()
 

Additional Inherited Members

- Properties inherited from CDPL.Chem.ReactionReaderBase
 numRecords = property(getNumRecords)
 
- Properties inherited from CDPL.Base.ControlParameterContainer
 objectID = property(getObjectID)
 
 parent = property(getParent, setParent)
 
 parameterKeys = property(getParameterKeys)
 
 parameterValues = property(getParameterValues)
 
 parameters = property(getParameters)
 
 numParameters = property(getNumParameters)
 

Detailed Description

A reader for reaction data in the MDL Rxn-File [CTFILE] format.

RXNReactionReader supports the following control-parameters:

Control-ParameterDefault Value (see Chem.ControlParameterDefault)Description
Chem.ControlParameter.STRICT_ERROR_CHECKINGFalseSpecifies whether non-fatal recoverable errors should be ignored or cause a read operation to fail
Chem.ControlParameter.MDL_IGNORE_PARITYFalseSpecifies whether the stereo parity of atoms shall be ignored
Chem.ControlParameter.MDL_TRIM_STRINGSTrueSpecifies whether to remove leading and trailing whitespace from string values
Chem.ControlParameter.MDL_TRIM_LINESFalseSpecifies whether to remove leading and trailing whitespace from data lines
Chem.ControlParameter.MDL_IGNORE_LINE_LENGTH_LIMITTrueSpecifies whether to check if data lines exceed the maximum allowed line length

Constructor & Destructor Documentation

◆ __init__()

None CDPL.Chem.RXNReactionReader.__init__ ( Base.IStream  is)

Constructs a RXNReactionReader instance that will read the reaction data from the input stream is.

Parameters
isThe input stream to read from.