SmilesParseOps.h
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//
// Copyright (C) 2001-2008 Greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#ifndef _RD_SMILESPARSEOPS_H
#define _RD_SMILESPARSEOPS_H
#include <GraphMol/Bond.h>
namespace RDKit{
class RWMol;
class Atom;
}
namespace SmilesParseOps {
void ReportParseError(const char *message,bool throwIt=true);
void CleanupAfterParseError(RDKit::RWMol *mol);
void 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 GetUnspecifiedBondType(const RDKit::RWMol *mol,
const RDKit::Atom *atom1,
const RDKit::Atom *atom2);
void CloseMolRings(RDKit::RWMol *mol,bool toleratePartials);
void AdjustAtomChiralityFlags(RDKit::RWMol *mol);
void CleanupAfterParsing(RDKit::RWMol *mol);
};
#endif
SmilesParseOps::CleanupAfterParsing
void CleanupAfterParsing(RDKit::RWMol *mol)
SmilesParseOps::CleanupAfterParseError
void CleanupAfterParseError(RDKit::RWMol *mol)
Definition: SLNParseOps.h:284
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition: RWMol.h:30
SmilesParseOps::AddFragToMol
void 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
BondType
the type of Bond
Definition: Bond.h:55
SmilesParseOps::GetUnspecifiedBondType
RDKit::Bond::BondType GetUnspecifiedBondType(const RDKit::RWMol *mol, const RDKit::Atom *atom1, const RDKit::Atom *atom2)
SmilesParseOps::CloseMolRings
void CloseMolRings(RDKit::RWMol *mol, bool toleratePartials)
Bond.h
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
SmilesParseOps
Definition: SmilesParseOps.h:18
SmilesParseOps::ReportParseError
void ReportParseError(const char *message, bool throwIt=true)
RDKit::Bond::BondDir
BondDir
the bond's direction (for chirality)
Definition: Bond.h:81
RDKit::Bond::UNSPECIFIED
Definition: Bond.h:56
RDKit::Bond::NONE
no special style
Definition: Bond.h:82
SmilesParseOps::AdjustAtomChiralityFlags
void AdjustAtomChiralityFlags(RDKit::RWMol *mol)
RDKit::Atom
The class for representing atoms.
Definition: Atom.h:67