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RDKit
Open-source cheminformatics and machine learning.
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Class for chemical features that do not orignate from molecules. More...
#include <FreeChemicalFeature.h>
Public Member Functions | |
FreeChemicalFeature (const std::string &family, std::string type, const RDGeom::Point3D &loc, int id=-1) | |
start with everything specified More... | |
FreeChemicalFeature (const std::string &family, const RDGeom::Point3D &loc) | |
start with family and location specified, leave the type blank More... | |
FreeChemicalFeature () | |
start with everything blank More... | |
FreeChemicalFeature (const std::string &pickle) | |
FreeChemicalFeature (const FreeChemicalFeature &other) | |
~FreeChemicalFeature () | |
int | getId () const |
return our id More... | |
const std::string & | getFamily () const |
return our family More... | |
const std::string & | getType () const |
return our type More... | |
RDGeom::Point3D | getPos () const |
return our position More... | |
void | setId (const int id) |
set our id More... | |
void | setFamily (const std::string &family) |
set our family More... | |
void | setType (const std::string &type) |
set our type More... | |
void | setPos (const RDGeom::Point3D &loc) |
set our position More... | |
std::string | toString () const |
returns a serialized form of the feature (a pickle) More... | |
void | initFromString (const std::string &pickle) |
initialize from a pickle string More... | |
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ChemicalFeature () | |
virtual | ~ChemicalFeature () |
Class for chemical features that do not orignate from molecules.
Definition at line 22 of file FreeChemicalFeature.h.
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start with everything specified
Definition at line 25 of file FreeChemicalFeature.h.
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start with family and location specified, leave the type blank
Definition at line 30 of file FreeChemicalFeature.h.
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start with everything blank
Definition at line 34 of file FreeChemicalFeature.h.
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inlineexplicit |
Definition at line 40 of file FreeChemicalFeature.h.
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Definition at line 44 of file FreeChemicalFeature.h.
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Definition at line 50 of file FreeChemicalFeature.h.
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return our family
Implements ChemicalFeatures::ChemicalFeature.
Definition at line 56 of file FreeChemicalFeature.h.
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return our id
Implements ChemicalFeatures::ChemicalFeature.
Definition at line 53 of file FreeChemicalFeature.h.
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inlinevirtual |
return our position
Implements ChemicalFeatures::ChemicalFeature.
Definition at line 62 of file FreeChemicalFeature.h.
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inlinevirtual |
return our type
Implements ChemicalFeatures::ChemicalFeature.
Definition at line 59 of file FreeChemicalFeature.h.
void ChemicalFeatures::FreeChemicalFeature::initFromString | ( | const std::string & | pickle | ) |
initialize from a pickle string
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set our family
Definition at line 68 of file FreeChemicalFeature.h.
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set our id
Definition at line 65 of file FreeChemicalFeature.h.
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set our position
Definition at line 74 of file FreeChemicalFeature.h.
References RDKit::EnumerationStrategyPickler::pickle().
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set our type
Definition at line 71 of file FreeChemicalFeature.h.
std::string ChemicalFeatures::FreeChemicalFeature::toString | ( | ) | const |
returns a serialized form of the feature (a pickle)