6 #ifndef BALL_DOCKING_COMMON_FLEXIBLEMOLECULE_H
7 #define BALL_DOCKING_COMMON_FLEXIBLEMOLECULE_H
HashMap class based on the STL map (containing serveral convenience functions)
FlexibleMolecule(Molecule *mol)
FlexibleMolecule(const FlexibleMolecule &flexmol)
void clearConformations()
String getConformationId(Position i)
bool checkCompatibility(Conformation *conf)
Molecule * getConformerById(String id)
bool hasConformation(String id)
Conformation * getConformationById(String id)
void removeMoleculeOwnership()
const vector< Conformation * > & getConformations() const
Size getNumberOfConformations()
virtual ~FlexibleMolecule()
vector< Conformation * > conformations
virtual void addConformation(Conformation *conf)
Molecule * getConformer(Position i)
Conformation * getConformation(Position i)
HashMap< String, Conformation * > conf_ids_
static void generateTopologyHash(const AtomContainer *mol, String &hash, bool ignore_hydrogen=false)