33#ifndef RDKIT_SANITIZERXN_H
34#define RDKIT_SANITIZERXN_H
49 const char *
what() const noexcept
override {
return _msg.c_str(); }
92 <<
" deprecated -- please use MatchOnlyAtRgroupsAdjustParams instead"
161 unsigned int sanitizeOps = SANITIZE_ALL,
172 unsigned int sanitizeOps = MolOps::SanitizeFlags::SANITIZE_ALL);
#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
const char * what() const noexcept override
RxnSanitizeException(std::string msg)
~RxnSanitizeException() noexcept override=default
RxnSanitizeException(const char *msg)
#define RDKIT_CHEMREACTIONS_EXPORT
RDKIT_CHEMREACTIONS_EXPORT void fixAtomMaps(ChemicalReaction &rxn)
const MolOps::AdjustQueryParameters DefaultRxnAdjustParams()
const MolOps::AdjustQueryParameters ChemDrawRxnAdjustParams()
RDKIT_CHEMREACTIONS_EXPORT void sanitizeRxnAsMols(ChemicalReaction &rxn, unsigned int sanitizeOps=MolOps::SanitizeFlags::SANITIZE_ALL)
const MolOps::AdjustQueryParameters MatchOnlyAtRgroupsAdjustParams()
@ SANITIZE_ADJUST_REACTANTS
@ SANITIZE_ADJUST_PRODUCTS
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 ensuring that it makes "chemical sen...
RDKIT_CHEMREACTIONS_EXPORT void adjustTemplates(const MOL_SPTR_VECT &templates, const MolOps::AdjustQueryParameters ¶ms)
Adjusts the reactant templates to properly match reagents.
RDKIT_CHEMREACTIONS_EXPORT void fixRGroups(ChemicalReaction &rxn)
RDKIT_CHEMREACTIONS_EXPORT void fixHs(ChemicalReaction &rxn)
merge query Hs if appropriate
std::vector< boost::shared_ptr< ROMol > > MOL_SPTR_VECT
Parameters controlling the behavior of MolOps::adjustQueryProperties.
std::uint32_t adjustDegreeFlags
std::uint32_t adjustRingCountFlags