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RDKit
Open-source cheminformatics and machine learning.
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33 #ifndef RDKIT_SANITIZERXN_H
34 #define RDKIT_SANITIZERXN_H
48 const char *
message()
const {
return _msg.c_str(); };
90 <<
" deprecated -- please use MatchOnlyAtRgroupsAdjustParams instead"
#define BOOST_LOG(__arg__)
RxnSanitizeException(const char *msg)
RDKIT_CHEMREACTIONS_EXPORT void sanitizeRxn(ChemicalReaction &rxn, unsigned int &operationsThatFailed, unsigned int sanitizeOps=SANITIZE_ALL, const MolOps::AdjustQueryParameters ¶ms=DefaultRxnAdjustParams())
carries out a collection of tasks for cleaning up a reaction and
RDKIT_CHEMREACTIONS_EXPORT void adjustTemplates(ChemicalReaction &rxn, const MolOps::AdjustQueryParameters ¶ms)
Adjusts the reactant templates to properly match reagents.
RDKIT_CHEMREACTIONS_EXPORT void fixHs(ChemicalReaction &rxn)
merge query Hs if appropriate
const MolOps::AdjustQueryParameters ChemDrawRxnAdjustParams()
std::uint32_t adjustRingCountFlags
@ SANITIZE_ADJUST_REACTANTS
RDKIT_CHEMREACTIONS_EXPORT void fixRGroups(ChemicalReaction &rxn)
This is a class for storing and applying general chemical reactions.
RxnSanitizeException(const std::string &msg)
const MolOps::AdjustQueryParameters DefaultRxnAdjustParams()
std::uint32_t adjustDegreeFlags
#define RDKIT_CHEMREACTIONS_EXPORT
RDKIT_RDGENERAL_EXPORT std::shared_ptr< boost::logging::rdLogger > rdWarningLog
const MolOps::AdjustQueryParameters MatchOnlyAtRgroupsAdjustParams()
const char * message() const
class for flagging sanitization errors
RDKIT_CHEMREACTIONS_EXPORT void fixAtomMaps(ChemicalReaction &rxn)