SanitizeRxn.h File Reference

#include <RDGeneral/export.h>
#include "Reaction.h"
#include <GraphMol/MolOps.h>
#include <string>
#include <exception>
#include <utility>

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Classes
class	RDKit::RxnSanitizeException
	class for flagging sanitization errors More...

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::RxnOps

Enumerations
enum	RDKit::RxnOps::SanitizeRxnFlags {   RDKit::RxnOps::SANITIZE_NONE = 0x0 , RDKit::RxnOps::SANITIZE_RGROUP_NAMES = 0x1 , RDKit::RxnOps::SANITIZE_ATOM_MAPS = 0x2 , RDKit::RxnOps::SANITIZE_ADJUST_REACTANTS = 0x4 ,   RDKit::RxnOps::SANITIZE_MERGEHS = 0x8 , RDKit::RxnOps::SANITIZE_ALL = 0xFFFFFFFF }

Functions
RDKIT_CHEMREACTIONS_EXPORT void	RDKit::RxnOps::fixRGroups (ChemicalReaction &rxn)
RDKIT_CHEMREACTIONS_EXPORT void	RDKit::RxnOps::fixAtomMaps (ChemicalReaction &rxn)
RDKIT_CHEMREACTIONS_EXPORT void	RDKit::RxnOps::adjustTemplates (ChemicalReaction &rxn, const MolOps::AdjustQueryParameters &params)
	Adjusts the reactant templates to properly match reagents. More...
RDKIT_CHEMREACTIONS_EXPORT void	RDKit::RxnOps::fixHs (ChemicalReaction &rxn)
	merge query Hs if appropriate More...
const MolOps::AdjustQueryParameters	RDKit::RxnOps::DefaultRxnAdjustParams ()
const MolOps::AdjustQueryParameters	RDKit::RxnOps::ChemDrawRxnAdjustParams ()
const MolOps::AdjustQueryParameters	RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams ()
RDKIT_CHEMREACTIONS_EXPORT void	RDKit::RxnOps::sanitizeRxn (ChemicalReaction &rxn, unsigned int &operationsThatFailed, unsigned int sanitizeOps=SANITIZE_ALL, const MolOps::AdjustQueryParameters &params=DefaultRxnAdjustParams())
	carries out a collection of tasks for cleaning up a reaction and ensuring that it makes "chemical sense" in the context of RDKit reacitons More...
RDKIT_CHEMREACTIONS_EXPORT void	RDKit::RxnOps::sanitizeRxn (ChemicalReaction &rxn, const MolOps::AdjustQueryParameters &params=DefaultRxnAdjustParams())
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...