RDKit
Open-source cheminformatics and machine learning.
SLNAttribs.h
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32 // Created by Greg Landrum, September 2006
33 //
34 #ifndef __RD_SLNATTRIBS_H__
35 #define __RD_SLNATTRIBS_H__
36 
37 #include <string>
38 #include <vector>
39 #include <boost/smart_ptr.hpp>
40 
41 namespace RDKit {
42 class Atom;
43 class Bond;
44 
45 namespace SLNParse {
46 typedef enum {
52 
53 class AttribType {
54  public:
56  : first(""), second(""), op(""), negated(false), structQuery(0){};
57  std::string first;
58  std::string second;
59  std::string op;
60  bool negated;
61  void *structQuery;
62 };
63 
64 typedef std::vector<std::pair<AttribCombineOp, boost::shared_ptr<AttribType> > >
66 
67 //! parses the attributes provided for an atom and sets
68 // the appropriate RD properties/queries.
69 // NOTES:
70 // 1) Some SLN query values cannot be properly set until the molecule is
71 // fully/
72 // initialized. These are handled by parseFinalAtomAttribs()
73 //
74 void parseAtomAttribs(Atom *atom, AttribListType attribs, bool doingQuery);
75 void parseFinalAtomAttribs(Atom *atom, bool doingQuery);
76 
77 //! parses the attributes provided for a bond and sets
78 // the appropriate RD properties/queries.
79 // NOTES:
80 // 1) Some SLN query values cannot be properly set until the molecule is
81 // fully/
82 // initialized. These are handled by parseFinalBondAttribs()
83 void parseBondAttribs(Bond *bond, AttribListType attribs, bool doingQuery);
84 void parseFinalBondAttribs(Bond *bond, bool doingQuery);
85 
86 //! parses the attributes provided for a ctab and sets
87 // the appropriate RD properties/queries.
88 void parseMolAttribs(ROMol *mol, AttribListType attribs);
89 
90 void adjustAtomChiralities(RWMol *mol);
91 }
92 }
93 #endif
RWMol is a molecule class that is intended to be edited.
Definition: RWMol.h:30
void parseAtomAttribs(Atom *atom, AttribListType attribs, bool doingQuery)
parses the attributes provided for an atom and sets
void parseBondAttribs(Bond *bond, AttribListType attribs, bool doingQuery)
parses the attributes provided for a bond and sets
void parseMolAttribs(ROMol *mol, AttribListType attribs)
parses the attributes provided for a ctab and sets
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:106
void adjustAtomChiralities(RWMol *mol)
void parseFinalBondAttribs(Bond *bond, bool doingQuery)
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
class for representing a bond
Definition: Bond.h:47
The class for representing atoms.
Definition: Atom.h:68
std::vector< std::pair< AttribCombineOp, boost::shared_ptr< AttribType > > > AttribListType
Definition: SLNAttribs.h:65
void parseFinalAtomAttribs(Atom *atom, bool doingQuery)