Chemical Data Processing Library Python API - Version 1.2.0
Public Member Functions | List of all members
CDPL.Chem.RXNReactionWriter Class Reference

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

+ Inheritance diagram for CDPL.Chem.RXNReactionWriter:

Public Member Functions

None __init__ (Base.OStream os)
 Constructs a RXNReactionWriter instance that will write the reaction data to the output stream os. More...
 
- Public Member Functions inherited from CDPL.Chem.ReactionWriterBase
None __init__ ()
 Initializes the ReactionWriterBase instance.
 
ReactionWriterBase write (Reaction rxn)
 Writes the Reaction object rxn. More...
 
None close ()
 Writes format dependent data (if required) to mark the end of output. More...
 
bool __bool__ ()
 
bool __nonzero__ ()
 
- 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.Base.ControlParameterContainer
 objectID = property(getObjectID)
 
 parent = property(getParent, setParent)
 
 parameterKeys = property(getParameterKeys)
 
 parameterValues = property(getParameterValues)
 
 parameters = property(getParameters)
 
 numParameters = property(getNumParameters)
 

Detailed Description

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

RXNReactionWriter supports the following control-parameters:

Control-ParameterDefault Value (see Chem.ControlParameterDefault)Description
Chem.ControlParameter.COORDINATES_DIMENSION0Specifies the dimension of atom coordinates
Chem.ControlParameter.STRICT_ERROR_CHECKINGFalseSpecifies whether non-fatal recoverable errors should be ignored or cause a write operation to fail
Chem.ControlParameter.BOND_MEMBER_SWAP_STEREO_FIXTrueSpecifies whether reverse stereo bonds shall be converted to regular stereo bonds by swapping bond start and end atoms
Chem.ControlParameter.MDL_CTAB_VERSION0Specifies the desired connection table format
Chem.ControlParameter.MDL_RXN_FILE_VERSION0Specifies the desired Rxn-File format
Chem.ControlParameter.MDL_IGNORE_PARITYTrueSpecifies whether the stereo parity of atoms shall be ignored
Chem.ControlParameter.MDL_UPDATE_TIMESTAMPFalseSpecifies whether the timestamp of Mol- and Rxn-File header blocks has to be updated
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_TRUNCATE_STRINGSFalseSpecifies whether string values that exceed the size of an output data field may be truncated
Chem.ControlParameter.MDL_TRUNCATE_LINESFalseSpecifies whether data lines that exceed the maximum allowed line length may be truncated
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.RXNReactionWriter.__init__ ( Base.OStream  os)

Constructs a RXNReactionWriter instance that will write the reaction data to the output stream os.

Parameters
osThe output stream to write to.