RDKit
Open-source cheminformatics and machine learning.
SLNAttribs.h
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32 // Created by Greg Landrum, September 2006
33 //
34 #include <RDGeneral/export.h>
35 #ifndef __RD_SLNATTRIBS_H__
36 #define __RD_SLNATTRIBS_H__
37 
38 #include <string>
39 #include <vector>
40 #include <boost/smart_ptr.hpp>
41 
42 namespace RDKit {
43 class Atom;
44 class Bond;
45 
46 namespace SLNParse {
47 typedef enum {
53 
55  public:
57  : first(""), second(""), op(""), negated(false), structQuery(0){};
58  std::string first;
59  std::string second;
60  std::string op;
61  bool negated;
62  void *structQuery;
63 };
64 
65 typedef std::vector<std::pair<AttribCombineOp, boost::shared_ptr<AttribType>>>
67 
68 //! parses the attributes provided for an atom and sets
69 // the appropriate RD properties/queries.
70 // NOTES:
71 // 1) Some SLN query values cannot be properly set until the molecule is
72 // fully/
73 // initialized. These are handled by parseFinalAtomAttribs()
74 //
75 void parseAtomAttribs(Atom *atom, AttribListType attribs, bool doingQuery);
76 void parseFinalAtomAttribs(Atom *atom, bool doingQuery);
77 
78 //! parses the attributes provided for a bond and sets
79 // the appropriate RD properties/queries.
80 // NOTES:
81 // 1) Some SLN query values cannot be properly set until the molecule is
82 // fully/
83 // initialized. These are handled by parseFinalBondAttribs()
84 void parseBondAttribs(Bond *bond, AttribListType attribs, bool doingQuery);
85 void parseFinalBondAttribs(Bond *bond, bool doingQuery);
86 
87 //! parses the attributes provided for a ctab and sets
88 // the appropriate RD properties/queries.
89 void parseMolAttribs(ROMol *mol, AttribListType attribs);
90 
91 void adjustAtomChiralities(RWMol *mol);
92 } // namespace SLNParse
93 } // namespace RDKit
94 #endif
RDKit::SLNParse::AttribCombineOp
AttribCombineOp
Definition: SLNAttribs.h:47
RDKit::SLNParse::AttribOr
@ AttribOr
Definition: SLNAttribs.h:49
RDKit::SLNParse::AttribType::AttribType
AttribType()
Definition: SLNAttribs.h:56
RDKit::SLNParse::parseMolAttribs
void parseMolAttribs(ROMol *mol, AttribListType attribs)
parses the attributes provided for a ctab and sets
RDKit::SLNParse::adjustAtomChiralities
void adjustAtomChiralities(RWMol *mol)
RDKit::Bond
class for representing a bond
Definition: Bond.h:47
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition: RWMol.h:31
RDKit::SLNParse::AttribAnd
@ AttribAnd
Definition: SLNAttribs.h:50
RDKit::SLNParse::AttribNot
@ AttribNot
Definition: SLNAttribs.h:51
RDKit::Atom
The class for representing atoms.
Definition: Atom.h:69
RDKit::ROMol
Definition: ROMol.h:171
RDKit::SLNParse::parseAtomAttribs
void parseAtomAttribs(Atom *atom, AttribListType attribs, bool doingQuery)
parses the attributes provided for an atom and sets
RDKit::SLNParse::parseBondAttribs
void parseBondAttribs(Bond *bond, AttribListType attribs, bool doingQuery)
parses the attributes provided for a bond and sets
RDKit::SLNParse::AttribType::structQuery
void * structQuery
Definition: SLNAttribs.h:62
RDKit::SLNParse::AttribType::op
std::string op
Definition: SLNAttribs.h:60
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::SLNParse::AttribLowPriAnd
@ AttribLowPriAnd
Definition: SLNAttribs.h:48
RDKIT_SLNPARSE_EXPORT
#define RDKIT_SLNPARSE_EXPORT
Definition: export.h:593
RDKit::SLNParse::AttribType::negated
bool negated
Definition: SLNAttribs.h:61
RDKit::SLNParse::parseFinalBondAttribs
void parseFinalBondAttribs(Bond *bond, bool doingQuery)
RDKit::SLNParse::parseFinalAtomAttribs
void parseFinalAtomAttribs(Atom *atom, bool doingQuery)
RDKit::SLNParse::AttribType
Definition: SLNAttribs.h:54
RDKit::SLNParse::AttribListType
std::vector< std::pair< AttribCombineOp, boost::shared_ptr< AttribType > > > AttribListType
Definition: SLNAttribs.h:66
RDKit::SLNParse::AttribType::second
std::string second
Definition: SLNAttribs.h:59
export.h