RDKit
Open-source cheminformatics and machine learning.
SanitizeRxn.h File Reference
#include "Reaction.h"
#include <GraphMol/MolOps.h>
#include <string>
#include <exception>

Go to the source code of this file.

Classes

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

Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 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

void RDKit::RxnOps::fixRGroups (ChemicalReaction &rxn)
 
void RDKit::RxnOps::fixAtomMaps (ChemicalReaction &rxn)
 
void RDKit::RxnOps::adjustTemplates (ChemicalReaction &rxn, const MolOps::AdjustQueryParameters &params)
 Adjusts the reactant templates to properly match reagents. More...
 
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 ()
 
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 More...
 
void RDKit::RxnOps::sanitizeRxn (ChemicalReaction &rxn, const MolOps::AdjustQueryParameters &params=DefaultRxnAdjustParams())