RDKit
Open-source cheminformatics and machine learning.
SmilesParseOps.h File Reference
#include <GraphMol/Bond.h>

Go to the source code of this file.

Namespaces

namespace  RDKit
 

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


namespace  SmilesParseOps

Functions

void SmilesParseOps::ReportParseError (const char *message, bool throwIt=true)
void SmilesParseOps::CleanupAfterParseError (RDKit::RWMol *mol)
void SmilesParseOps::AddFragToMol (RDKit::RWMol *mol, RDKit::RWMol *frag, RDKit::Bond::BondType bondOrder=RDKit::Bond::UNSPECIFIED, RDKit::Bond::BondDir bondDir=RDKit::Bond::NONE, bool closeRings=false, bool doingQuery=false)
RDKit::Bond::BondType SmilesParseOps::GetUnspecifiedBondType (const RDKit::RWMol *mol, const RDKit::Atom *atom1, const RDKit::Atom *atom2)
void SmilesParseOps::CloseMolRings (RDKit::RWMol *mol, bool toleratePartials)
void SmilesParseOps::AdjustAtomChiralityFlags (RDKit::RWMol *mol)
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