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