10 #ifndef __MOLCHEMICALFEATURE_H_11012005_1404__ 11 #define __MOLCHEMICALFEATURE_H_11012005_1404__ 22 class MolChemicalFeatureFactory;
23 class MolChemicalFeatureDef;
46 const std::string &
getType()
const;
62 int getId()
const {
return d_id; };
65 inline unsigned int getNumAtoms()
const {
return d_atoms.size(); }
77 const AtomPtrContainer &
getAtoms()
const {
return d_atoms; }
79 return d_atoms.begin();
81 AtomPtrContainer::const_iterator
endAtoms()
const {
return d_atoms.end(); };
84 typedef std::map<int, RDGeom::Point3D> PointCacheType;
91 AtomPtrContainer d_atoms;
92 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 std::string & getType() const
return the name of the feature's type
ROMol is a molecule class that is intended to have a fixed topology.
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
Includes a bunch of functionality for handling Atom and Bond queries.
RDGeom::Point3D getPos() const
return the position of the feature (obtained from from the associated conformation ...
int getId() const
returns the active conformer (in the associated molecule)
AtomPtrContainer::const_iterator AtomPtrContainer_CI
void setActiveConformer(int confId)
sets the active conformer (in the associated molecule)
void clearCache()
clears out the internal position cache
const std::string & getFamily() const
return the name of the feature's family
unsigned int getNumAtoms() const
returns the number of atoms defining the feature