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;
abstract base class for chemical feature
The class for finding chemical features in molecules.
unsigned int getNumAtoms() const
returns the number of atoms defining the feature
int getActiveConformer() const
returns the active conformer (in the associated molecule)
int getId() const
returns the active conformer (in the associated molecule)
AtomPtrContainer::const_iterator beginAtoms() const
const std::string & getFamily() const
return the name of the feature's family
const MolChemicalFeatureFactory * getFactory() const
return a pointer to our feature factory
RDGeom::Point3D getPos() const
return the position of the feature (obtained from from the associated conformation
AtomPtrContainer::const_iterator AtomPtrContainer_CI
const ROMol * getMol() const
return a pointer to our associated molecule
const AtomPtrContainer & getAtoms() const
returns our atom container of
void setActiveConformer(int confId)
sets the active conformer (in the associated molecule)
AtomPtrContainer::const_iterator endAtoms() const
const MolChemicalFeatureDef * getFeatDef() const
return a pointer to our feature definition
MolChemicalFeature(const ROMol *mol, const MolChemicalFeatureFactory *factory, const MolChemicalFeatureDef *fdef, int id=-1)
Constructor.
RDGeom::Point3D getPos(int confId) const
return the position of the feature (obtained from from the requested conformation from the associated...
void clearCache()
clears out the internal position cache
const std::string & getType() const
return the name of the feature's type
std::vector< const Atom * > AtomPtrContainer
#define RDKIT_MOLCHEMICALFEATURES_EXPORT