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RDKit
Open-source cheminformatics and machine learning.
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34 #ifndef __RD_REACTION_UTILS_H
35 #define __RD_REACTION_UTILS_H
49 const ChemicalReaction &rxn,
const ChemicalReaction &query_rxn);
52 const ChemicalReaction &rxn,
const ChemicalReaction &query_rxn);
55 const ChemicalReaction &rxn,
const ChemicalReaction &query_rxn);
58 const ChemicalReaction &rxn,
const ChemicalReaction &query_rxn,
59 bool includeAgents =
false);
62 const ChemicalReaction &rxn);
65 const ROMol &mol,
double agentThreshold);
70 const ChemicalReaction &rxn);
RDKIT_CHEMREACTIONS_EXPORT void updateProductsStereochem(ChemicalReaction *rxn)
RDKIT_CHEMREACTIONS_EXPORT bool hasProductTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
RDKIT_CHEMREACTIONS_EXPORT bool hasReactantTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getStartIterator(const ChemicalReaction &rxn, ReactionMoleculeType t)
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator getEndIterator(const ChemicalReaction &rxn, ReactionMoleculeType t)
RDKIT_CHEMREACTIONS_EXPORT bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold)
RDKIT_CHEMREACTIONS_EXPORT bool hasReactionAtomMapping(const ChemicalReaction &rxn)
RDKIT_CHEMREACTIONS_EXPORT bool hasAgentTemplateSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
#define RDKIT_CHEMREACTIONS_EXPORT
RDKIT_CHEMREACTIONS_EXPORT void removeMappingNumbersFromReactions(const ChemicalReaction &rxn)
RDKIT_CHEMREACTIONS_EXPORT bool hasReactionSubstructMatch(const ChemicalReaction &rxn, const ChemicalReaction &query_rxn, bool includeAgents=false)