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RDKit
Open-source cheminformatics and machine learning.
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#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, int id=-1) | |
Constructor. More... | |
~MolChemicalFeature () | |
const std::string & | getFamily () const |
return the name of the feature's family More... | |
const std::string & | getType () const |
return the name of the feature's type More... | |
RDGeom::Point3D | getPos () const |
return the position of the feature (obtained from from the associated conformation More... | |
RDGeom::Point3D | getPos (int confId) const |
return the position of the feature (obtained from from the requested conformation from the associated molecule) More... | |
const MolChemicalFeatureFactory * | getFactory () const |
return a pointer to our feature factory More... | |
const ROMol * | getMol () const |
return a pointer to our associated molecule More... | |
const MolChemicalFeatureDef * | getFeatDef () const |
return a pointer to our feature definition More... | |
int | getId () const |
returns the active conformer (in the associated molecule) More... | |
unsigned int | getNumAtoms () const |
returns the number of atoms defining the feature More... | |
void | setActiveConformer (int confId) |
sets the active conformer (in the associated molecule) More... | |
int | getActiveConformer () const |
returns the active conformer (in the associated molecule) More... | |
void | clearCache () |
clears out the internal position cache More... | |
const AtomPtrContainer & | getAtoms () const |
returns our atom container of More... | |
AtomPtrContainer::const_iterator | beginAtoms () const |
AtomPtrContainer::const_iterator | endAtoms () const |
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ChemicalFeature () | |
virtual | ~ChemicalFeature () |
Friends | |
class | MolChemicalFeatureFactory |
Definition at line 26 of file MolChemicalFeature.h.
typedef std::vector<const Atom *> RDKit::MolChemicalFeature::AtomPtrContainer |
Definition at line 30 of file MolChemicalFeature.h.
typedef AtomPtrContainer::const_iterator RDKit::MolChemicalFeature::AtomPtrContainer_CI |
Definition at line 31 of file MolChemicalFeature.h.
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Constructor.
Definition at line 34 of file MolChemicalFeature.h.
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Definition at line 42 of file MolChemicalFeature.h.
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Definition at line 79 of file MolChemicalFeature.h.
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clears out the internal position cache
Definition at line 75 of file MolChemicalFeature.h.
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Definition at line 82 of file MolChemicalFeature.h.
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returns the active conformer (in the associated molecule)
Definition at line 72 of file MolChemicalFeature.h.
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returns our atom container of
Definition at line 78 of file MolChemicalFeature.h.
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return a pointer to our feature factory
Definition at line 56 of file MolChemicalFeature.h.
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return the name of the feature's family
Implements ChemicalFeatures::ChemicalFeature.
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return a pointer to our feature definition
Definition at line 60 of file MolChemicalFeature.h.
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returns the active conformer (in the associated molecule)
Implements ChemicalFeatures::ChemicalFeature.
Definition at line 63 of file MolChemicalFeature.h.
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return a pointer to our associated molecule
Definition at line 58 of file MolChemicalFeature.h.
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returns the number of atoms defining the feature
Definition at line 66 of file MolChemicalFeature.h.
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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)
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return the name of the feature's type
Implements ChemicalFeatures::ChemicalFeature.
void RDKit::MolChemicalFeature::setActiveConformer | ( | int | confId | ) |
sets the active conformer (in the associated molecule)
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Definition at line 27 of file MolChemicalFeature.h.