RDKit
Open-source cheminformatics and machine learning.
SmilesParseOps.h
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1 //
2 // Copyright (C) 2001-2008 Greg Landrum and Rational Discovery LLC
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #ifndef _RD_SMILESPARSEOPS_H
11 #define _RD_SMILESPARSEOPS_H
12 #include <GraphMol/Bond.h>
13 
14 namespace RDKit{
15  class RWMol;
16  class Atom;
17 }
18 namespace SmilesParseOps {
19  void ReportParseError(const char *message,bool throwIt=true);
21  void AddFragToMol(RDKit::RWMol *mol,RDKit::RWMol *frag,
24  bool closeRings=false,bool doingQuery=false);
26  const RDKit::Atom *atom1,
27  const RDKit::Atom *atom2);
28  void CloseMolRings(RDKit::RWMol *mol,bool toleratePartials);
31 };
32 
33 #endif
void CleanupAfterParsing(RDKit::RWMol *mol)
void CleanupAfterParseError(RDKit::RWMol *mol)
Definition: SLNParseOps.h:284
RWMol is a molecule class that is intended to be edited.
Definition: RWMol.h:30
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)
BondType
the type of Bond
Definition: Bond.h:55
RDKit::Bond::BondType GetUnspecifiedBondType(const RDKit::RWMol *mol, const RDKit::Atom *atom1, const RDKit::Atom *atom2)
void CloseMolRings(RDKit::RWMol *mol, bool toleratePartials)
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
void ReportParseError(const char *message, bool throwIt=true)
BondDir
the bond&#39;s direction (for chirality)
Definition: Bond.h:81
no special style
Definition: Bond.h:82
void AdjustAtomChiralityFlags(RDKit::RWMol *mol)
The class for representing atoms.
Definition: Atom.h:67