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AddAgentTemplate(...)
AddAgentTemplate( (ChemicalReaction)arg1, (Mol)arg2) -> int :
adds a agent (a Molecule) |
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AddProductTemplate(...)
AddProductTemplate( (ChemicalReaction)arg1, (Mol)arg2) -> int :
adds a product (a Molecule) |
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AddReactantTemplate(...)
AddReactantTemplate( (ChemicalReaction)arg1, (Mol)arg2) -> int :
adds a reactant (a Molecule) to the reaction |
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AddRecursiveQueriesToReaction(...)
AddRecursiveQueriesToReaction( (ChemicalReaction)reaction [, (dict)queries={} [, (str)propName='molFileValue' [, (bool)getLabels=False]]]) -> object :
adds recursive queries and returns reactant labels |
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GetAgentTemplate(...)
GetAgentTemplate( (ChemicalReaction)self, (int)which) -> Mol :
returns one of our agent templates |
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GetAgents(...)
GetAgents( (ChemicalReaction)arg1) -> ROMolList :
get the agent templates |
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GetNumAgentTemplates(...)
GetNumAgentTemplates( (ChemicalReaction)arg1) -> int :
returns the number of agents this reaction expects |
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GetNumProductTemplates(...)
GetNumProductTemplates( (ChemicalReaction)arg1) -> int :
returns the number of products this reaction generates |
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GetNumReactantTemplates(...)
GetNumReactantTemplates( (ChemicalReaction)arg1) -> int :
returns the number of reactants this reaction expects |
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GetProductTemplate(...)
GetProductTemplate( (ChemicalReaction)self, (int)which) -> Mol :
returns one of our product templates |
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GetProducts(...)
GetProducts( (ChemicalReaction)arg1) -> ROMolList :
get the product templates |
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GetReactantTemplate(...)
GetReactantTemplate( (ChemicalReaction)self, (int)which) -> Mol :
returns one of our reactant templates |
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GetReactants(...)
GetReactants( (ChemicalReaction)arg1) -> ROMolList :
get the reactant templates |
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GetReactingAtoms(...)
GetReactingAtoms( (ChemicalReaction)self [, (bool)mappedAtomsOnly=False]) -> object :
returns a sequence of sequences with the atoms that change in the reaction |
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Initialize(...)
Initialize( (ChemicalReaction)arg1) -> None :
initializes the reaction so that it can be used |
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IsInitialized(...)
IsInitialized( (ChemicalReaction)arg1) -> bool :
checks if the reaction is ready for use |
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IsMoleculeAgent(...)
IsMoleculeAgent( (ChemicalReaction)arg1, (Mol)arg2) -> bool :
returns whether or not the molecule has a substructure match to one of the agents. |
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IsMoleculeProduct(...)
IsMoleculeProduct( (ChemicalReaction)arg1, (Mol)arg2) -> bool :
returns whether or not the molecule has a substructure match to one of the products. |
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IsMoleculeReactant(...)
IsMoleculeReactant( (ChemicalReaction)arg1, (Mol)arg2) -> bool :
returns whether or not the molecule has a substructure match to one of the reactants. |
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RemoveAgentTemplates(...)
RemoveAgentTemplates( (ChemicalReaction)self [, (AtomPairsParameters)targetList=None]) -> None :
Removes agents from reaction. |
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RemoveUnmappedProductTemplates(...)
RemoveUnmappedProductTemplates( (ChemicalReaction)self [, (float)thresholdUnmappedAtoms=0.2 [, (bool)moveToAgentTemplates=True [, (AtomPairsParameters)targetList=None]]]) -> None :
Removes molecules with an atom mapping ratio below thresholdUnmappedAtoms from product templates to the agent templates or to a given targetList |
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RemoveUnmappedReactantTemplates(...)
RemoveUnmappedReactantTemplates( (ChemicalReaction)self [, (float)thresholdUnmappedAtoms=0.2 [, (bool)moveToAgentTemplates=True [, (AtomPairsParameters)targetList=None]]]) -> None :
Removes molecules with an atom mapping ratio below thresholdUnmappedAtoms from reactant templates to the agent templates or to a given targetList |
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RunReactant(...)
RunReactant( (ChemicalReaction)arg1, (AtomPairsParameters)arg2, (int)arg3) -> object :
apply the reaction to a single reactant |
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RunReactants(...)
RunReactants( (ChemicalReaction)arg1, (tuple)arg2) -> object :
apply the reaction to a sequence of reactant molecules and return the products as a tuple of tuples |
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ToBinary(...)
ToBinary( (ChemicalReaction)arg1) -> object :
Returns a binary string representation of the reaction. |
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Validate(...)
Validate( (ChemicalReaction)self [, (bool)silent=False]) -> tuple :
checks the reaction for potential problems, returns (numWarnings,numErrors) |
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__init__(...)
__init__( (object)arg1) -> None :
Constructor, takes no arguments |
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_getImplicitPropertiesFlag(...)
_getImplicitPropertiesFlag( (ChemicalReaction)self) -> bool :
EXPERT USER: returns whether or not the reaction can have implicit properties |
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_setImplicitPropertiesFlag(...)
_setImplicitPropertiesFlag( (ChemicalReaction)self, (bool)val) -> None :
EXPERT USER: indicates that the reaction can have implicit properties |
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Inherited from unreachable.instance :
__new__
Inherited from object :
__delattr__ ,
__format__ ,
__getattribute__ ,
__hash__ ,
__reduce_ex__ ,
__repr__ ,
__setattr__ ,
__sizeof__ ,
__str__ ,
__subclasshook__
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