RDKit::MolChemicalFeature Class Reference
#include <MolChemicalFeature.h>
Public Types | |
| typedef std::vector< const Atom * > | AtomPtrContainer |
| typedef AtomPtrContainer::const_iterator | AtomPtrContainer_CI |
Public Member Functions | |
| MolChemicalFeature (const ROMol *mol, const MolChemicalFeatureFactory *factory, const MolChemicalFeatureDef *fdef) | |
| Constructor. | |
| ~MolChemicalFeature () | |
| const std::string & | getFamily () const |
| return the name of the feature's family | |
| const std::string & | getType () const |
| return the name of the feature's type | |
| RDGeom::Point3D | getPos () const |
| return the position of the feature (obtained from from the associated conformation | |
| RDGeom::Point3D | getPos (int confId) const |
| return the position of the feature (obtained from from the requested conformation from the associated molecule) | |
| const MolChemicalFeatureFactory * | getFactory () const |
| return a pointer to our feature factory | |
| const ROMol * | getMol () const |
| return a pointer to our associated molecule | |
| const MolChemicalFeatureDef * | getFeatDef () const |
| return a pointer to our feature definition | |
| unsigned int | getNumAtoms () const |
| returns the number of atoms defining the feature | |
| void | setActiveConformer (int confId) |
| sets the active conformer (in the associated molecule) | |
| int | getActiveConformer () const |
| returns the active conformer (in the associated molecule) | |
| void | clearCache () |
| clears out the internal position cache | |
| const AtomPtrContainer & | getAtoms () const |
| returns our atom container of | |
| AtomPtrContainer::const_iterator | beginAtoms () const |
| AtomPtrContainer::const_iterator | endAtoms () const |
Friends | |
| class | MolChemicalFeatureFactory |
Detailed Description
Definition at line 22 of file MolChemicalFeature.h.
Member Typedef Documentation
| typedef std::vector<const Atom *> RDKit::MolChemicalFeature::AtomPtrContainer |
Definition at line 26 of file MolChemicalFeature.h.
| typedef AtomPtrContainer::const_iterator RDKit::MolChemicalFeature::AtomPtrContainer_CI |
Definition at line 27 of file MolChemicalFeature.h.
Constructor & Destructor Documentation
| RDKit::MolChemicalFeature::MolChemicalFeature | ( | const ROMol * | mol, | |
| const MolChemicalFeatureFactory * | factory, | |||
| const MolChemicalFeatureDef * | fdef | |||
| ) | [inline] |
| RDKit::MolChemicalFeature::~MolChemicalFeature | ( | ) | [inline] |
Definition at line 35 of file MolChemicalFeature.h.
Member Function Documentation
| const std::string& RDKit::MolChemicalFeature::getFamily | ( | ) | const [virtual] |
| const std::string& RDKit::MolChemicalFeature::getType | ( | ) | const [virtual] |
| RDGeom::Point3D RDKit::MolChemicalFeature::getPos | ( | ) | const [virtual] |
return the position of the feature (obtained from from the associated conformation
Implements ChemicalFeatures::ChemicalFeature.
| RDGeom::Point3D RDKit::MolChemicalFeature::getPos | ( | int | confId | ) | const |
return the position of the feature (obtained from from the requested conformation from the associated molecule)
| const MolChemicalFeatureFactory* RDKit::MolChemicalFeature::getFactory | ( | ) | const [inline] |
| const ROMol* RDKit::MolChemicalFeature::getMol | ( | ) | const [inline] |
| const MolChemicalFeatureDef* RDKit::MolChemicalFeature::getFeatDef | ( | ) | const [inline] |
| unsigned int RDKit::MolChemicalFeature::getNumAtoms | ( | ) | const [inline] |
returns the number of atoms defining the feature
Definition at line 56 of file MolChemicalFeature.h.
| void RDKit::MolChemicalFeature::setActiveConformer | ( | int | confId | ) |
sets the active conformer (in the associated molecule)
| int RDKit::MolChemicalFeature::getActiveConformer | ( | ) | const [inline] |
returns the active conformer (in the associated molecule)
Definition at line 64 of file MolChemicalFeature.h.
| void RDKit::MolChemicalFeature::clearCache | ( | ) | [inline] |
| const AtomPtrContainer& RDKit::MolChemicalFeature::getAtoms | ( | ) | const [inline] |
| AtomPtrContainer::const_iterator RDKit::MolChemicalFeature::beginAtoms | ( | ) | const [inline] |
Definition at line 73 of file MolChemicalFeature.h.
| AtomPtrContainer::const_iterator RDKit::MolChemicalFeature::endAtoms | ( | ) | const [inline] |
Definition at line 74 of file MolChemicalFeature.h.
Friends And Related Function Documentation
friend class MolChemicalFeatureFactory [friend] |
Definition at line 24 of file MolChemicalFeature.h.
The documentation for this class was generated from the following file:
