![]() |
RDKit
Open-source cheminformatics and machine learning.
|
Go to the source code of this file.
Namespaces | |
RDKit | |
Std stuff. | |
Enumerations | |
enum | RDKit::ReactionMoleculeType { RDKit::Reactant, RDKit::Product, RDKit::Agent } |
Functions | |
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator | RDKit::getStartIterator (const ChemicalReaction &rxn, ReactionMoleculeType t) |
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT::const_iterator | RDKit::getEndIterator (const ChemicalReaction &rxn, ReactionMoleculeType t) |
RDKIT_CHEMREACTIONS_EXPORT bool | RDKit::hasReactantTemplateSubstructMatch (const ChemicalReaction &rxn, const ChemicalReaction &query_rxn) |
RDKIT_CHEMREACTIONS_EXPORT bool | RDKit::hasProductTemplateSubstructMatch (const ChemicalReaction &rxn, const ChemicalReaction &query_rxn) |
RDKIT_CHEMREACTIONS_EXPORT bool | RDKit::hasAgentTemplateSubstructMatch (const ChemicalReaction &rxn, const ChemicalReaction &query_rxn) |
RDKIT_CHEMREACTIONS_EXPORT bool | RDKit::hasReactionSubstructMatch (const ChemicalReaction &rxn, const ChemicalReaction &query_rxn, bool includeAgents=false) |
RDKIT_CHEMREACTIONS_EXPORT bool | RDKit::hasReactionAtomMapping (const ChemicalReaction &rxn) |
RDKIT_CHEMREACTIONS_EXPORT bool | RDKit::isReactionTemplateMoleculeAgent (const ROMol &mol, double agentThreshold) |
RDKIT_CHEMREACTIONS_EXPORT void | RDKit::updateProductsStereochem (ChemicalReaction *rxn) |
RDKIT_CHEMREACTIONS_EXPORT void | RDKit::removeMappingNumbersFromReactions (const ChemicalReaction &rxn) |