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" << std::endl;
156 unsigned int &operationsThatFailed,
boost::uint32_t adjustDegreeFlags
#define BOOST_LOG(__arg__)
RDKIT_CHEMREACTIONS_EXPORT void fixHs(ChemicalReaction &rxn)
merge query Hs if appropriate
boost::uint32_t adjustRingCountFlags
const MolOps::AdjustQueryParameters ChemDrawRxnAdjustParams()
This is a class for storing and applying general chemical reactions.
const MolOps::AdjustQueryParameters MatchOnlyAtRgroupsAdjustParams()
const char * message() const
RDKIT_CHEMREACTIONS_EXPORT void sanitizeRxn(ChemicalReaction &rxn, const MolOps::AdjustQueryParameters ¶ms=DefaultRxnAdjustParams())
RxnSanitizeException(const char *msg)
class for flagging sanitization errors
const MolOps::AdjustQueryParameters DefaultRxnAdjustParams()
RDKIT_CHEMREACTIONS_EXPORT void fixRGroups(ChemicalReaction &rxn)
RDKIT_CHEMREACTIONS_EXPORT void adjustTemplates(ChemicalReaction &rxn, const MolOps::AdjustQueryParameters ¶ms)
Adjusts the reactant templates to properly match reagents.
#define RDKIT_CHEMREACTIONS_EXPORT
RDKIT_CHEMREACTIONS_EXPORT void fixAtomMaps(ChemicalReaction &rxn)
RDKIT_RDGENERAL_EXPORT boost::logging::rdLogger * rdWarningLog
RxnSanitizeException(const std::string &msg)