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Compute2DCoordsForReaction(...)
Compute2DCoordsForReaction( (ChemicalReaction)reaction [, (float)spacing=2.0 [, (bool)updateProps=True [, (bool)canonOrient=True [, (int)nFlipsPerSample=0 [, (int)nSample=0 [, (int)sampleSeed=0 [, (bool)permuteDeg4Nodes=False [, (float)bondLength=-1.0]]]]]]]]) -> None :
Compute 2D coordinates for a reaction. |
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CreateDifferenceFingerprintForReaction(...)
CreateDifferenceFingerprintForReaction( (ChemicalReaction)reaction [, (ReactionFingerprintParams)ReactionFingerPrintParams=<rdkit.Chem.rdChemReactions.ReactionFingerprintParams object at 0xf366457c>]) -> UIntSparseIntVect :
construct a difference fingerprint for a ChemicalReaction by subtracting the reactant fingerprint from the product fingerprint |
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CreateStructuralFingerprintForReaction(...)
CreateStructuralFingerprintForReaction( (ChemicalReaction)reaction [, (ReactionFingerprintParams)ReactionFingerPrintParams=<rdkit.Chem.rdChemReactions.ReactionFingerprintParams object at 0xf36645cc>]) -> ExplicitBitVect :
construct a structural fingerprint for a ChemicalReaction by concatenating the reactant fingerprint and the product fingerprint |
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HasAgentTemplateSubstructMatch(...)
HasAgentTemplateSubstructMatch( (ChemicalReaction)reaction, (ChemicalReaction)queryReaction) -> bool :
tests if the agents of a queryReaction are the same as those of a reaction |
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HasProductTemplateSubstructMatch(...)
HasProductTemplateSubstructMatch( (ChemicalReaction)reaction, (ChemicalReaction)queryReaction) -> bool :
tests if the products of a queryReaction are substructures of the products of a reaction |
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HasReactantTemplateSubstructMatch(...)
HasReactantTemplateSubstructMatch( (ChemicalReaction)reaction, (ChemicalReaction)queryReaction) -> bool :
tests if the reactants of a queryReaction are substructures of the reactants of a reaction |
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HasReactionAtomMapping(...)
HasReactionAtomMapping( (ChemicalReaction)arg1) -> bool :
tests if a reaction obtains any atom mapping |
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HasReactionSubstructMatch(...)
HasReactionSubstructMatch( (ChemicalReaction)reaction, (ChemicalReaction)queryReaction [, (bool)includeAgents=False]) -> bool :
tests if the queryReaction is a substructure of a reaction |
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IsReactionTemplateMoleculeAgent(...)
IsReactionTemplateMoleculeAgent( (Mol)molecule, (float)agentThreshold) -> bool :
tests if a molecule can be classified as an agent depending on the ratio of mapped atoms and a give threshold |
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ReactionFromMolecule(...)
ReactionFromMolecule( (Mol)arg1) -> ChemicalReaction :
construct a ChemicalReaction from an molecule if the RXN role property of the molecule is set |
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ReactionFromRxnBlock(...)
ReactionFromRxnBlock( (str)arg1) -> ChemicalReaction :
construct a ChemicalReaction from an string in MDL rxn format |
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ReactionFromRxnFile(...)
ReactionFromRxnFile( (str)arg1) -> ChemicalReaction :
construct a ChemicalReaction from an MDL rxn file |
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ReactionFromSmarts(...)
ReactionFromSmarts( (str)SMARTS [, (dict)replacements={} [, (bool)useSmiles=False]]) -> ChemicalReaction :
construct a ChemicalReaction from a reaction SMARTS string. |
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ReactionToMolecule(...)
ReactionToMolecule( (ChemicalReaction)reaction) -> Mol :
construct a molecule for a ChemicalReaction with RXN role property set |
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ReactionToRxnBlock(...)
ReactionToRxnBlock( (ChemicalReaction)reaction [, (bool)separateAgents=False]) -> str :
construct a string in MDL rxn format for a ChemicalReaction |
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ReactionToSmarts(...)
ReactionToSmarts( (ChemicalReaction)reaction) -> str :
construct a reaction SMARTS string for a ChemicalReaction |
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ReactionToSmiles(...)
ReactionToSmiles( (ChemicalReaction)reaction [, (bool)canonical=True]) -> str :
construct a reaction SMILES string for a ChemicalReaction |
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ReduceProductToSideChains(...)
ReduceProductToSideChains( (Mol)product [, (bool)addDummyAtoms=True]) -> Mol :
reduce the product of a reaction to the side chains added by the reaction. |
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RemoveMappingNumbersFromReactions(...)
RemoveMappingNumbersFromReactions( (ChemicalReaction)reaction) -> None :
Removes the mapping numbers from the molecules of a reaction |
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UpdateProductsStereochemistry(...)
UpdateProductsStereochemistry( (ChemicalReaction)reaction) -> None :
Caution: This is an expert-user function which will change a property (molInversionFlag) of your products. |
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