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RDKit
Open-source cheminformatics and machine learning.
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#include <GraphMol/Bond.h>
Go to the source code of this file.
Namespaces | |
RDKit | |
Includes a bunch of functionality for handling Atom and Bond queries. | |
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) |
void | SmilesParseOps::CleanupAfterParsing (RDKit::RWMol *mol) |