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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include "Reaction.h"
#include <GraphMol/MolOps.h>
#include <string>
#include <exception>
#include <utility>
Go to the source code of this file.
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 ¶ms) |
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 ¶ms=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 ¶ms=DefaultRxnAdjustParams()) |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |