10 #ifndef __MOLCHEMICALFEATURE_H_11012005_1404__ 11 #define __MOLCHEMICALFEATURE_H_11012005_1404__ 22 class MolChemicalFeatureFactory;
23 class MolChemicalFeatureDef;
38 dp_mol(mol), dp_factory(factory), dp_def(fdef), d_id(id), d_activeConf(-1) {};
45 const std::string &
getType()
const;
61 const int getId()
const {
return d_id;};
65 return d_atoms.size();
81 AtomPtrContainer::const_iterator
beginAtoms()
const {
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;
const std::string & getFamily() const
return the name of the feature's family
const MolChemicalFeatureFactory * getFactory() const
return a pointer to our feature factory
int getActiveConformer() const
returns the active conformer (in the associated molecule)
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 MolChemicalFeatureDef * getFeatDef() const
return a pointer to our feature definition
RDGeom::Point3D getPos() const
return the position of the feature (obtained from from the associated conformation ...
ROMol is a molecule class that is intended to have a fixed topology.
const AtomPtrContainer & getAtoms() const
returns our atom container of
abstract base class for chemical feature
Includes a bunch of functionality for handling Atom and Bond queries.
AtomPtrContainer::const_iterator AtomPtrContainer_CI
AtomPtrContainer::const_iterator endAtoms() const
const int getId() const
returns the active conformer (in the associated molecule)
void setActiveConformer(int confId)
sets the active conformer (in the associated molecule)
void clearCache()
clears out the internal position cache
const std::string & getType() const
return the name of the feature's type
const ROMol * getMol() const
return a pointer to our associated molecule
AtomPtrContainer::const_iterator beginAtoms() const
unsigned int getNumAtoms() const
returns the number of atoms defining the feature