11 #ifndef __MOLCHEMICALFEATURE_H_11012005_1404__ 12 #define __MOLCHEMICALFEATURE_H_11012005_1404__ 23 class MolChemicalFeatureFactory;
24 class MolChemicalFeatureDef;
45 const std::string &getFamily()
const;
47 const std::string &getType()
const;
63 int getId()
const {
return d_id; };
66 inline unsigned int getNumAtoms()
const {
return d_atoms.size(); }
69 void setActiveConformer(
int confId);
78 const AtomPtrContainer &
getAtoms()
const {
return d_atoms; }
80 return d_atoms.begin();
82 AtomPtrContainer::const_iterator
endAtoms()
const {
return d_atoms.end(); };
85 typedef std::map<int, RDGeom::Point3D> PointCacheType;
92 AtomPtrContainer d_atoms;
93 mutable PointCacheType d_locs;
AtomPtrContainer::const_iterator endAtoms() const
const AtomPtrContainer & getAtoms() const
returns our atom container of
The class for finding chemical features in molecules.
std::vector< const Atom * > AtomPtrContainer
MolChemicalFeature(const ROMol *mol, const MolChemicalFeatureFactory *factory, const MolChemicalFeatureDef *fdef, int id=-1)
Constructor.
const ROMol * getMol() const
return a pointer to our associated molecule
int getActiveConformer() const
returns the active conformer (in the associated molecule)
AtomPtrContainer::const_iterator beginAtoms() const
const MolChemicalFeatureDef * getFeatDef() const
return a pointer to our feature definition
abstract base class for chemical feature
const MolChemicalFeatureFactory * getFactory() const
return a pointer to our feature factory
#define RDKIT_MOLCHEMICALFEATURES_EXPORT
int getId() const
returns the active conformer (in the associated molecule)
AtomPtrContainer::const_iterator AtomPtrContainer_CI
void clearCache()
clears out the internal position cache
unsigned int getNumAtoms() const
returns the number of atoms defining the feature