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Chemical Data Processing Library Python API - Version 1.1.1
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Chemical Data Processing Library Python API - Version 1.1.1
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A writer for reaction data in the Daylight SMILES [SMILES] format. More...
Inheritance diagram for CDPL.Chem.SMILESReactionWriter:Public Member Functions | |
| None | __init__ (Base.OStream os) |
Constructs a SMILESReactionWriter 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) | |
A writer for reaction data in the Daylight SMILES [SMILES] format.
SMILESReactionWriter supports the following control-parameters:
| Control-Parameter | Default Value (see Chem.ControlParameterDefault) | Description |
|---|---|---|
| Chem.ControlParameter.STRICT_ERROR_CHECKING | False | Specifies whether non-fatal recoverable errors should be ignored or cause a write operation to fail |
| Chem.ControlParameter.ORDINARY_HYDROGEN_DEPLETE | True | Specifies whether or not to write explicit ordinary hydrogen atoms |
| Chem.ControlParameter.SMILES_RECORD_FORMAT | "S" | Specifies the data record format |
| Chem.ControlParameter.SMILES_WRITE_CANONICAL_FORM | False | Specifies whether to generate canonical SMILES strings |
| Chem.ControlParameter.SMILES_WRITE_KEKULE_FORM | False | Specifies whether to output aromatic rings as Kekulé structures |
| Chem.ControlParameter.SMILES_WRITE_ATOM_STEREO | True | Specifies whether to output the chirality of tetrahedral stereogenic atoms |
| Chem.ControlParameter.SMILES_WRITE_BOND_STEREO | True | Specifies whether to output directional bonds for the specification of chain double bond geometries |
| Chem.ControlParameter.SMILES_WRITE_RING_BOND_STEREO | True | Specifies whether to output directional bonds for the specification of ring double bond geometries |
| Chem.ControlParameter.SMILES_MIN_STEREO_BOND_RING_SIZE | 8 | Specifies the minimum ring size that is required for the specification of ring double bond geometries |
| Chem.ControlParameter.SMILES_WRITE_ISOTOPE | True | Specifies whether to output the mass of isotopes |
| Chem.ControlParameter.SMILES_RXN_WRITE_ATOM_MAPPING_ID | True | Specifies whether to output reaction atom-atom mapping numbers |
| Chem.ControlParameter.SMILES_WRITE_SINGLE_BONDS | False | Specifies whether to output single bonds |
| Chem.ControlParameter.SMILES_WRITE_AROMATIC_BONDS | False | Specifies whether to output aromatic bonds |
| Chem.ControlParameter.SMILES_NO_ORGANIC_SUBSET | False | Specifies whether ordinary C, N, O, S, P, F, Cl, Br and I atoms shall be enclosed in brackets |
| None CDPL.Chem.SMILESReactionWriter.__init__ | ( | Base.OStream | os | ) |
Constructs a SMILESReactionWriter instance that will write the reaction data to the output stream os.
| os | The output stream to write to. |
1.8.20