33 #ifndef RDKIT_SANITIZERXN_H
34 #define RDKIT_SANITIZERXN_H
48 const char *
what() const noexcept
override {
return _msg.c_str(); };
90 <<
" deprecated -- please use MatchOnlyAtRgroupsAdjustParams instead"
#define BOOST_LOG(__arg__)
RDKIT_RDGENERAL_EXPORT RDLogger rdWarningLog
This is a class for storing and applying general chemical reactions.
class for flagging sanitization errors
RxnSanitizeException(const std::string &msg)
const char * what() const noexcept override
~RxnSanitizeException() noexcept
RxnSanitizeException(const char *msg)
#define RDKIT_CHEMREACTIONS_EXPORT
RDKIT_CHEMREACTIONS_EXPORT void fixAtomMaps(ChemicalReaction &rxn)
RDKIT_CHEMREACTIONS_EXPORT void adjustTemplates(ChemicalReaction &rxn, const MolOps::AdjustQueryParameters ¶ms)
Adjusts the reactant templates to properly match reagents.
const MolOps::AdjustQueryParameters DefaultRxnAdjustParams()
const MolOps::AdjustQueryParameters ChemDrawRxnAdjustParams()
const MolOps::AdjustQueryParameters MatchOnlyAtRgroupsAdjustParams()
@ SANITIZE_ADJUST_REACTANTS
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 fixRGroups(ChemicalReaction &rxn)
RDKIT_CHEMREACTIONS_EXPORT void fixHs(ChemicalReaction &rxn)
merge query Hs if appropriate
Parameters controlling the behavior of MolOps::adjustQueryProperties.
std::uint32_t adjustDegreeFlags
std::uint32_t adjustRingCountFlags