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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef __FREECHEMICALFEATURE_H_13012005_1023__
12 #define __FREECHEMICALFEATURE_H_13012005_1023__
28 : d_id(id), d_family(family), d_type(type), d_position(loc) {}
32 : d_id(-1), d_family(family), d_type(
""), d_position(loc) {}
39 d_position(
RDGeom::Point3D(0.0, 0.0, 0.0)) {}
42 this->initFromString(
pickle);
46 : d_id(other.getId()),
47 d_family(other.getFamily()),
48 d_type(other.getType()),
49 d_position(other.getPos()) {}
54 int getId()
const {
return d_id; }
57 const std::string &
getFamily()
const {
return d_family; }
60 const std::string &
getType()
const {
return d_type; }
66 void setId(
const int id) { d_id = id; }
69 void setFamily(
const std::string &family) { d_family = family; }
72 void setType(
const std::string &type) { d_type = type; }
83 std::string toString()
const;
85 void initFromString(
const std::string &
pickle);
RDGeom::Point3D getPos() const
return our position
RDKIT_CHEMREACTIONS_EXPORT void pickle(const boost::shared_ptr< EnumerationStrategyBase > &enumerator, std::ostream &ss)
pickles a EnumerationStrategy and adds the results to a stream ss
FreeChemicalFeature()
start with everything blank
#define RDKIT_CHEMICALFEATURES_EXPORT
FreeChemicalFeature(const std::string &pickle)
Class for chemical features that do not orignate from molecules.
FreeChemicalFeature(const FreeChemicalFeature &other)
abstract base class for chemical feature
FreeChemicalFeature(const std::string &family, std::string type, const RDGeom::Point3D &loc, int id=-1)
start with everything specified
FreeChemicalFeature(const std::string &family, const RDGeom::Point3D &loc)
start with family and location specified, leave the type blank
const std::string & getFamily() const
return our family
void setType(const std::string &type)
set our type
void setPos(const RDGeom::Point3D &loc)
set our position
const std::string & getType() const
return our type
void setFamily(const std::string &family)
set our family
void setId(const int id)
set our id
int getId() const
return our id