32 #ifndef RDKIT_SANITIZERXN_H 33 #define RDKIT_SANITIZERXN_H 47 const char *
message()
const {
return _msg.c_str(); };
89 " deprecated -- please use MatchOnlyAtRgroupsAdjustParams instead" << std::endl;
155 unsigned int &operationsThatFailed,
boost::uint32_t adjustDegreeFlags
void fixAtomMaps(ChemicalReaction &rxn)
#define BOOST_LOG(__arg__)
boost::uint32_t adjustRingCountFlags
const MolOps::AdjustQueryParameters ChemDrawRxnAdjustParams()
This is a class for storing and applying general chemical reactions.
const MolOps::AdjustQueryParameters MatchOnlyAtRgroupsAdjustParams()
boost::logging::rdLogger * rdWarningLog
const char * message() const
RxnSanitizeException(const char *msg)
class for flagging sanitization errors
const MolOps::AdjustQueryParameters DefaultRxnAdjustParams()
void sanitizeRxn(ChemicalReaction &rxn, const MolOps::AdjustQueryParameters ¶ms=DefaultRxnAdjustParams())
void fixRGroups(ChemicalReaction &rxn)
void fixHs(ChemicalReaction &rxn)
merge query Hs if appropriate
void adjustTemplates(ChemicalReaction &rxn, const MolOps::AdjustQueryParameters ¶ms)
Adjusts the reactant templates to properly match reagents.
RxnSanitizeException(const std::string &msg)