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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef __MOLCHEMICALFEATURE_H_11012005_1404__
12 #define __MOLCHEMICALFEATURE_H_11012005_1404__
23 class MolChemicalFeatureFactory;
24 class MolChemicalFeatureDef;
64 int getId()
const {
return d_id; };
67 inline unsigned int getNumAtoms()
const {
return d_atoms.size(); }
81 return d_atoms.begin();
83 AtomPtrContainer::const_iterator
endAtoms()
const {
return d_atoms.end(); };
86 typedef std::map<int, RDGeom::Point3D> PointCacheType;
93 AtomPtrContainer d_atoms;
94 mutable PointCacheType d_locs;
void setActiveConformer(int confId)
sets the active conformer (in the associated molecule)
int getId() const
returns the active conformer (in the associated molecule)
AtomPtrContainer::const_iterator beginAtoms() const
RDGeom::Point3D getPos() const
return the position of the feature (obtained from from the associated conformation
const std::string & getFamily() const
return the name of the feature's family
The class for finding chemical features in molecules.
abstract base class for chemical feature
const ROMol * getMol() const
return a pointer to our associated molecule
RDGeom::Point3D getPos(int confId) const
return the position of the feature (obtained from from the requested conformation from the associated...
const MolChemicalFeatureDef * getFeatDef() const
return a pointer to our feature definition
const MolChemicalFeatureFactory * getFactory() const
return a pointer to our feature factory
int getActiveConformer() const
returns the active conformer (in the associated molecule)
unsigned int getNumAtoms() const
returns the number of atoms defining the feature
MolChemicalFeature(const ROMol *mol, const MolChemicalFeatureFactory *factory, const MolChemicalFeatureDef *fdef, int id=-1)
Constructor.
AtomPtrContainer::const_iterator AtomPtrContainer_CI
void clearCache()
clears out the internal position cache
std::vector< const Atom * > AtomPtrContainer
#define RDKIT_MOLCHEMICALFEATURES_EXPORT
AtomPtrContainer::const_iterator endAtoms() const
const AtomPtrContainer & getAtoms() const
returns our atom container of
const std::string & getType() const
return the name of the feature's type